(2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride

C28H30ClF2N5O2 — CID 20709240

IUPAC(2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride
SMILESCl.N#Cc1ccccc1C1(C#N)CCN(CCCNC(=O)N2C(=O)CCC[C@H]2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C28H29F2N5O2.ClH/c29-23-10-9-20(17-24(23)30)25-7-3-8-26(36)35(25)27(37)33-13-4-14-34-15-11-28(19-32,12-16-34)22-6-2-1-5-21(22)18-31;/h1-2,5-6,9-10,17,25H,3-4,7-8,11-16H2,(H,33,37);1H/t25-;/m0./s1
InChIKeyPKRNDIYLFSQBDX-UQIIZPHYSA-N
MW542.03 g/mol
LogP4.97
Rot. Bonds6

About (2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride

(2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride (PubChem CID 20709240) has the molecular formula C28H30ClF2N5O2 and a molecular weight of 542.03 g/mol. Its IUPAC name is (2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride
PubChem CID20709240
Molecular FormulaC28H30ClF2N5O2
Molecular Weight542.03 g/mol
Exact Mass541.21
IUPAC Name(2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride
SMILESCl.N#Cc1ccccc1C1(C#N)CCN(CCCNC(=O)N2C(=O)CCC[C@H]2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C28H29F2N5O2.ClH/c29-23-10-9-20(17-24(23)30)25-7-3-8-26(36)35(25)27(37)33-13-4-14-34-15-11-28(19-32,12-16-34)22-6-2-1-5-21(22)18-31;/h1-2,5-6,9-10,17,25H,3-4,7-8,11-16H2,(H,33,37);1H/t25-;/m0./s1
InChIKeyPKRNDIYLFSQBDX-UQIIZPHYSA-N
XLogP4.97
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride (CID 20709240) is (2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride is Cl.N#Cc1ccccc1C1(C#N)CCN(CCCNC(=O)N2C(=O)CCC[C@H]2c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride?
The InChIKey is PKRNDIYLFSQBDX-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H29F2N5O2.ClH/c29-23-10-9-20(17-24(23)30)25-7-3-8-26(36)35(25)27(37)33-13-4-14-34-15-11-28(19-32,12-16-34)22-6-2-1-5-21(22)18-31;/h1-2,5-6,9-10,17,25H,3-4,7-8,11-16H2,(H,33,37);1H/t25-;/m0./s1.
What are the key properties of (2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride?
(2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride has a molecular weight of 542.03 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 20709240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).