[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone

C88H97Cl6F4N9O7 — CID 158246100

IUPAC[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone
SMILESCCc1cnc2ccccc2c1C(=O)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.Cc1cnc2ccc(F)cc2c1C(=O)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.O=C(c1ccnc2ccc(OC(F)(F)F)cc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C30H35Cl2N3O2.C29H30Cl2F3N3O3.C29H32Cl2FN3O2/c1-2-21-17-33-28-6-4-3-5-25(28)29(21)30(37)34-13-10-24(11-14-34)35-12-9-22(23(18-35)19-36)15-20-7-8-26(31)27(32)16-20;30-25-3-1-18(14-26(25)31)13-19-6-10-37(16-20(19)17-38)21-7-11-36(12-8-21)28(39)23-5-9-35-27-4-2-22(15-24(23)27)40-29(32,33)34;1-18-15-33-27-5-3-22(32)14-24(27)28(18)29(37)34-10-7-23(8-11-34)35-9-6-20(21(16-35)17-36)12-19-2-4-25(30)26(31)13-19/h3-8,16-17,22-24,36H,2,9-15,18-19H2,1H3;1-5,9,14-15,19-21,38H,6-8,10-13,16-17H2;2-5,13-15,20-21,23,36H,6-12,16-17H2,1H3/t22?,23-;19?,20-;20?,21-/m000/s1
InChIKeyGGDCYDUPESDTSK-OFTLUXOYSA-N
MW1681.51 g/mol
LogP17.87
Rot. Bonds17

About [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone

[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone (PubChem CID 158246100) has the molecular formula C88H97Cl6F4N9O7 and a molecular weight of 1681.51 g/mol. Its IUPAC name is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone
PubChem CID158246100
Molecular FormulaC88H97Cl6F4N9O7
Molecular Weight1681.51 g/mol
Exact Mass1677.56
IUPAC Name[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone
SMILESCCc1cnc2ccccc2c1C(=O)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.Cc1cnc2ccc(F)cc2c1C(=O)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.O=C(c1ccnc2ccc(OC(F)(F)F)cc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C30H35Cl2N3O2.C29H30Cl2F3N3O3.C29H32Cl2FN3O2/c1-2-21-17-33-28-6-4-3-5-25(28)29(21)30(37)34-13-10-24(11-14-34)35-12-9-22(23(18-35)19-36)15-20-7-8-26(31)27(32)16-20;30-25-3-1-18(14-26(25)31)13-19-6-10-37(16-20(19)17-38)21-7-11-36(12-8-21)28(39)23-5-9-35-27-4-2-22(15-24(23)27)40-29(32,33)34;1-18-15-33-27-5-3-22(32)14-24(27)28(18)29(37)34-10-7-23(8-11-34)35-9-6-20(21(16-35)17-36)12-19-2-4-25(30)26(31)13-19/h3-8,16-17,22-24,36H,2,9-15,18-19H2,1H3;1-5,9,14-15,19-21,38H,6-8,10-13,16-17H2;2-5,13-15,20-21,23,36H,6-12,16-17H2,1H3/t22?,23-;19?,20-;20?,21-/m000/s1
InChIKeyGGDCYDUPESDTSK-OFTLUXOYSA-N
XLogP17.87
TPSA179.24 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.51
LogP ≤ 517.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone with MolForge

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Related Compounds

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone
CID 11204150
[(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 23589131
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone
CID 59265830
(3-Chloro-4-fluorophenyl)-[4-[4-[(5-chloro-2-pyridinyl)oxy]butyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(3-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methyl-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-yloxybutyl)piperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-3-yloxybutyl)piperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-4-yloxybutyl)piperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]butyl]piperidin-1-yl]methanone;(3,4-dichlorophenyl)-[4-fluoro-4-(4-quinolin-8-yloxybutyl)piperidin-1-yl]methanone
CID 158203479
[4-[4-[(3,4-Dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone
CID 72749494
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone
CID 11261052
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-methoxyquinolin-4-yl)methanone
CID 11341721
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(8-methoxyquinolin-5-yl)methanone
CID 11398628
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone
CID 11398629
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-6-methoxyquinoline-4-carboxamide
CID 22396243
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone
CID 59265723
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone
CID 59265815

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone?
The IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone (CID 158246100) is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone.
What is the SMILES notation for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone?
The canonical SMILES for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone is CCc1cnc2ccccc2c1C(=O)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.Cc1cnc2ccc(F)cc2c1C(=O)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.O=C(c1ccnc2ccc(OC(F)(F)F)cc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.
What is the InChIKey of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone?
The InChIKey is GGDCYDUPESDTSK-OFTLUXOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O2.C29H30Cl2F3N3O3.C29H32Cl2FN3O2/c1-2-21-17-33-28-6-4-3-5-25(28)29(21)30(37)34-13-10-24(11-14-34)35-12-9-22(23(18-35)19-36)15-20-7-8-26(31)27(32)16-20;30-25-3-1-18(14-26(25)31)13-19-6-10-37(16-20(19)17-38)21-7-11-36(12-8-21)28(39)23-5-9-35-27-4-2-22(15-24(23)27)40-29(32,33)34;1-18-15-33-27-5-3-22(32)14-24(27)28(18)29(37)34-10-7-23(8-11-34)35-9-6-20(21(16-35)17-36)12-19-2-4-25(30)26(31)13-19/h3-8,16-17,22-24,36H,2,9-15,18-19H2,1H3;1-5,9,14-15,19-21,38H,6-8,10-13,16-17H2;2-5,13-15,20-21,23,36H,6-12,16-17H2,1H3/t22?,23-;19?,20-;20?,21-/m000/s1.
What are the key properties of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone?
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone has a molecular weight of 1681.51 g/mol, XLogP of 17.87, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-ethylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone;[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone is sourced from PubChem (CID 158246100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).