(3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride

C23H28Cl2N4O — CID 166790352

IUPAC(3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(N(C(=O)[C@@H]2CNC[C@H]2c2ccccc2)C2CCNCC2)cc1
InChIInChI=1S/C23H26N4O.2ClH/c24-14-17-6-8-19(9-7-17)27(20-10-12-25-13-11-20)23(28)22-16-26-15-21(22)18-4-2-1-3-5-18;;/h1-9,20-22,25-26H,10-13,15-16H2;2*1H/t21-,22+;;/m0../s1
InChIKeyBQUXPZAHCZWJSP-VSIGASKDSA-N
MW447.41 g/mol
LogP3.49
Rot. Bonds4

About (3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride

(3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 166790352) has the molecular formula C23H28Cl2N4O and a molecular weight of 447.41 g/mol. Its IUPAC name is (3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride
PubChem CID166790352
Molecular FormulaC23H28Cl2N4O
Molecular Weight447.41 g/mol
Exact Mass446.16
IUPAC Name(3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(N(C(=O)[C@@H]2CNC[C@H]2c2ccccc2)C2CCNCC2)cc1
InChIInChI=1S/C23H26N4O.2ClH/c24-14-17-6-8-19(9-7-17)27(20-10-12-25-13-11-20)23(28)22-16-26-15-21(22)18-4-2-1-3-5-18;;/h1-9,20-22,25-26H,10-13,15-16H2;2*1H/t21-,22+;;/m0../s1
InChIKeyBQUXPZAHCZWJSP-VSIGASKDSA-N
XLogP3.49
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53398339
(3S,4R)-N-[1-(4-cyanophenyl)piperidin-4-yl]-4-phenylpyrrolidine-3-carboxamide
CID 156839415
1-(4-cyanophenyl)-1-cyclopentylurea
CID 90850175
(3R,4S)-N-(4-hydroxycyclohexyl)-4-phenylpyrrolidine-3-carboxamide
CID 156839533
2-phenyl-N-piperidin-4-yl-N-propylcyclopropane-1-carboxamide
CID 81494194
oxalic acid;N-phenyl-N-piperidin-4-ylpropanamide
CID 117065158
(3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 46783572
(3R,4S)-4-phenylpyrrolidin-3-ol;hydrochloride
CID 162341594
1-[(1R)-2-phenylcyclopropyl]-1-piperidin-4-ylhydrazine
CID 155021921
4-(4-methylpiperidin-3-yl)benzonitrile
CID 134389997
4-[4-[(3R,4R)-4-aminopiperidin-3-yl]phenyl]benzonitrile
CID 68720961
oxalic acid;bis((3S,4R)-4-phenylpyrrolidin-3-ol)
CID 86811208

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride (CID 166790352) is (3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride is Cl.Cl.N#Cc1ccc(N(C(=O)[C@@H]2CNC[C@H]2c2ccccc2)C2CCNCC2)cc1.
What is the InChIKey of (3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is BQUXPZAHCZWJSP-VSIGASKDSA-N. The full InChI is InChI=1S/C23H26N4O.2ClH/c24-14-17-6-8-19(9-7-17)27(20-10-12-25-13-11-20)23(28)22-16-26-15-21(22)18-4-2-1-3-5-18;;/h1-9,20-22,25-26H,10-13,15-16H2;2*1H/t21-,22+;;/m0../s1.
What are the key properties of (3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride?
(3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 447.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 166790352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).