(2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide

C22H22N4O2 — CID 90655968

IUPAC(2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CCN3)cc2)cc1
InChIInChI=1S/C22H22N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,19-21,25,27H,9-12H2,(H,26,28)/t19-,20-,21-/m0/s1
InChIKeyZBEHEQLBNJJNRN-ACRUOGEOSA-N
MW374.44 g/mol
LogP1.89
Rot. Bonds5

About (2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide

(2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide (PubChem CID 90655968) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide
PubChem CID90655968
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CCN3)cc2)cc1
InChIInChI=1S/C22H22N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,19-21,25,27H,9-12H2,(H,26,28)/t19-,20-,21-/m0/s1
InChIKeyZBEHEQLBNJJNRN-ACRUOGEOSA-N
XLogP1.89
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide (CID 90655968) is (2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CCN3)cc2)cc1.
What is the InChIKey of (2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide?
The InChIKey is ZBEHEQLBNJJNRN-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H22N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,19-21,25,27H,9-12H2,(H,26,28)/t19-,20-,21-/m0/s1.
What are the key properties of (2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide?
(2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide is sourced from PubChem (CID 90655968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).