3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

C31H33Cl2FN4O — CID 11478611

IUPAC3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CC(N2CCC(F)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C31H33Cl2FN4O/c1-36(31(39)28-15-21(17-35)14-23-4-2-3-5-27(23)28)18-24(22-6-7-29(32)30(33)16-22)8-11-37-19-26(20-37)38-12-9-25(34)10-13-38/h2-7,14-16,24-26H,8-13,18-20H2,1H3/t24-/m1/s1
InChIKeyMLVNDMJXHRAGSB-XMMPIXPASA-N
MW567.54 g/mol
LogP6.38
Rot. Bonds8

About 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 11478611) has the molecular formula C31H33Cl2FN4O and a molecular weight of 567.54 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
PubChem CID11478611
Molecular FormulaC31H33Cl2FN4O
Molecular Weight567.54 g/mol
Exact Mass566.20
IUPAC Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CC(N2CCC(F)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C31H33Cl2FN4O/c1-36(31(39)28-15-21(17-35)14-23-4-2-3-5-27(23)28)18-24(22-6-7-29(32)30(33)16-22)8-11-37-19-26(20-37)38-12-9-25(34)10-13-38/h2-7,14-16,24-26H,8-13,18-20H2,1H3/t24-/m1/s1
InChIKeyMLVNDMJXHRAGSB-XMMPIXPASA-N
XLogP6.38
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11584809
acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate
CID 162015798
acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 68978682
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 18715617
[1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid
CID 69326931
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11039555
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 22622403
1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740020
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 18715637
N-(2-amino-2-oxoethyl)-3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]naphthalene-1-carboxamide
CID 58649613
methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
CID 11093690
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70157888

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 11478611) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CC(N2CCC(F)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.
What is the InChIKey of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is MLVNDMJXHRAGSB-XMMPIXPASA-N. The full InChI is InChI=1S/C31H33Cl2FN4O/c1-36(31(39)28-15-21(17-35)14-23-4-2-3-5-27(23)28)18-24(22-6-7-29(32)30(33)16-22)8-11-37-19-26(20-37)38-12-9-25(34)10-13-38/h2-7,14-16,24-26H,8-13,18-20H2,1H3/t24-/m1/s1.
What are the key properties of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 567.54 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 11478611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).