1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde

C57H79Cl4F5N6O3 — CID 161134254

IUPAC1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde
SMILESCC1CCN(C2CNC2)CC1.O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1.O=CC[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C28H38Cl2F3N3O.C20H23Cl2F2NO2.C9H18N2/c29-24-2-1-21(15-25(24)30)27(11-14-34-17-23(18-34)35-12-6-22(31)7-13-35)8-5-26(37)36(19-27)16-20-3-9-28(32,33)10-4-20;21-16-2-1-15(11-17(16)22)19(9-10-26)6-5-18(27)25(13-19)12-14-3-7-20(23,24)8-4-14;1-8-2-4-11(5-3-8)9-6-10-7-9/h1-2,15,20,22-23H,3-14,16-19H2;1-2,10-11,14H,3-9,12-13H2;8-10H,2-7H2,1H3/t27-;19-;/m11./s1
InChIKeyUMOYLQMRSAVBCB-PKTMUNIBSA-N
MW1133.10 g/mol
LogP12.15
Rot. Bonds13

About 1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde

1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde (PubChem CID 161134254) has the molecular formula C57H79Cl4F5N6O3 and a molecular weight of 1133.10 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde
PubChem CID161134254
Molecular FormulaC57H79Cl4F5N6O3
Molecular Weight1133.10 g/mol
Exact Mass1130.49
IUPAC Name1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde
SMILESCC1CCN(C2CNC2)CC1.O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1.O=CC[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C28H38Cl2F3N3O.C20H23Cl2F2NO2.C9H18N2/c29-24-2-1-21(15-25(24)30)27(11-14-34-17-23(18-34)35-12-6-22(31)7-13-35)8-5-26(37)36(19-27)16-20-3-9-28(32,33)10-4-20;21-16-2-1-15(11-17(16)22)19(9-10-26)6-5-18(27)25(13-19)12-14-3-7-20(23,24)8-4-14;1-8-2-4-11(5-3-8)9-6-10-7-9/h1-2,15,20,22-23H,3-14,16-19H2;1-2,10-11,14H,3-9,12-13H2;8-10H,2-7H2,1H3/t27-;19-;/m11./s1
InChIKeyUMOYLQMRSAVBCB-PKTMUNIBSA-N
XLogP12.15
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.10
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde with MolForge

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Related Compounds

(5S)-1-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-5-[2-[3-(4-ethoxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 11038500
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide
CID 11049450
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperidine-1-sulfonamide
CID 102007115
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 11827396
(5S)-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]-1-pyridin-2-ylpiperidin-2-one
CID 58649183
(5S)-5-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 58649164
5-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 22061319
5-(3,4-dichlorophenyl)-1-[6-(dimethylamino)-2-pyridinyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 22061369
(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione
CID 54213994
4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide
CID 54514752
2-[(3S)-3-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-6-oxopiperidin-3-yl]acetaldehyde
CID 58649119
5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1-pyridin-2-ylpiperidin-2-one
CID 22061388

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde?
The IUPAC name of 1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde (CID 161134254) is 1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde.
What is the SMILES notation for 1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde?
The canonical SMILES for 1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde is CC1CCN(C2CNC2)CC1.O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1.O=CC[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(CC2CCC(F)(F)CC2)C1.
What is the InChIKey of 1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde?
The InChIKey is UMOYLQMRSAVBCB-PKTMUNIBSA-N. The full InChI is InChI=1S/C28H38Cl2F3N3O.C20H23Cl2F2NO2.C9H18N2/c29-24-2-1-21(15-25(24)30)27(11-14-34-17-23(18-34)35-12-6-22(31)7-13-35)8-5-26(37)36(19-27)16-20-3-9-28(32,33)10-4-20;21-16-2-1-15(11-17(16)22)19(9-10-26)6-5-18(27)25(13-19)12-14-3-7-20(23,24)8-4-14;1-8-2-4-11(5-3-8)9-6-10-7-9/h1-2,15,20,22-23H,3-14,16-19H2;1-2,10-11,14H,3-9,12-13H2;8-10H,2-7H2,1H3/t27-;19-;/m11./s1.
What are the key properties of 1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde?
1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde has a molecular weight of 1133.10 g/mol, XLogP of 12.15, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde is sourced from PubChem (CID 161134254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).