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

C23H24N4O — CID 134134180

IUPACtrans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3CCCC[C@@H]3N)cc2)cc1
InChIInChI=1S/C23H24N4O/c24-14-17-7-11-19(12-8-17)18-9-5-16(6-10-18)13-20(15-25)27-23(28)21-3-1-2-4-22(21)26/h5-12,20-22H,1-4,13,26H2,(H,27,28)/t20-,21-,22-/m0/s1
InChIKeyQTAPOAIUZAWSEL-FKBYEOEOSA-N
MW372.47 g/mol
LogP3.29
Rot. Bonds5

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

trans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 134134180) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide
PubChem CID134134180
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nametrans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3CCCC[C@@H]3N)cc2)cc1
InChIInChI=1S/C23H24N4O/c24-14-17-7-11-19(12-8-17)18-9-5-16(6-10-18)13-20(15-25)27-23(28)21-3-1-2-4-22(21)26/h5-12,20-22H,1-4,13,26H2,(H,27,28)/t20-,21-,22-/m0/s1
InChIKeyQTAPOAIUZAWSEL-FKBYEOEOSA-N
XLogP3.29
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide (CID 134134180) is trans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3CCCC[C@@H]3N)cc2)cc1.
What is the InChIKey of trans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is QTAPOAIUZAWSEL-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H24N4O/c24-14-17-7-11-19(12-8-17)18-9-5-16(6-10-18)13-20(15-25)27-23(28)21-3-1-2-4-22(21)26/h5-12,20-22H,1-4,13,26H2,(H,27,28)/t20-,21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide?
trans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 134134180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).