[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone

C30H32Cl2F3N3O3 — CID 11490418

IUPAC[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(N3CC[C@H](Cc4ccc(Cl)c(Cl)c4)[C@H](CO)C3)CC2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C30H32Cl2F3N3O3/c1-41-26-6-3-23(22-4-7-27(30(33,34)35)36-28(22)26)29(40)37-12-9-21(10-13-37)38-11-8-19(20(16-38)17-39)14-18-2-5-24(31)25(32)15-18/h2-7,15,19-21,39H,8-14,16-17H2,1H3/t19-,20+/m1/s1
InChIKeyJFTMOYZXGVYYQW-UXHICEINSA-N
MW610.50 g/mol
LogP6.35
Rot. Bonds6

About [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone (PubChem CID 11490418) has the molecular formula C30H32Cl2F3N3O3 and a molecular weight of 610.50 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone.

Molecular Properties

Compound Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone
PubChem CID11490418
Molecular FormulaC30H32Cl2F3N3O3
Molecular Weight610.50 g/mol
Exact Mass609.18
IUPAC Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(N3CC[C@H](Cc4ccc(Cl)c(Cl)c4)[C@H](CO)C3)CC2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C30H32Cl2F3N3O3/c1-41-26-6-3-23(22-4-7-27(30(33,34)35)36-28(22)26)29(40)37-12-9-21(10-13-37)38-11-8-19(20(16-38)17-39)14-18-2-5-24(31)25(32)15-18/h2-7,15,19-21,39H,8-14,16-17H2,1H3/t19-,20+/m1/s1
InChIKeyJFTMOYZXGVYYQW-UXHICEINSA-N
XLogP6.35
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.50
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone?
The IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone (CID 11490418) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone.
What is the SMILES notation for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone?
The canonical SMILES for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone is COc1ccc(C(=O)N2CCC(N3CC[C@H](Cc4ccc(Cl)c(Cl)c4)[C@H](CO)C3)CC2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone?
The InChIKey is JFTMOYZXGVYYQW-UXHICEINSA-N. The full InChI is InChI=1S/C30H32Cl2F3N3O3/c1-41-26-6-3-23(22-4-7-27(30(33,34)35)36-28(22)26)29(40)37-12-9-21(10-13-37)38-11-8-19(20(16-38)17-39)14-18-2-5-24(31)25(32)15-18/h2-7,15,19-21,39H,8-14,16-17H2,1H3/t19-,20+/m1/s1.
What are the key properties of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone?
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone has a molecular weight of 610.50 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]methanone is sourced from PubChem (CID 11490418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).