N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide

C17H23N5O — CID 125168730

IUPACN-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN([C@H]3CCNC3)CC2)cc1C#N
InChIInChI=1S/C17H23N5O/c1-13-2-3-15(10-14(13)11-18)20-17(23)22-8-6-21(7-9-22)16-4-5-19-12-16/h2-3,10,16,19H,4-9,12H2,1H3,(H,20,23)/t16-/m0/s1
InChIKeyKNLFKSKBKFFEPW-INIZCTEOSA-N
MW313.41 g/mol
LogP1.38
Rot. Bonds2

About N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide

N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide (PubChem CID 125168730) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
PubChem CID125168730
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN([C@H]3CCNC3)CC2)cc1C#N
InChIInChI=1S/C17H23N5O/c1-13-2-3-15(10-14(13)11-18)20-17(23)22-8-6-21(7-9-22)16-4-5-19-12-16/h2-3,10,16,19H,4-9,12H2,1H3,(H,20,23)/t16-/m0/s1
InChIKeyKNLFKSKBKFFEPW-INIZCTEOSA-N
XLogP1.38
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide (CID 125168730) is N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN([C@H]3CCNC3)CC2)cc1C#N.
What is the InChIKey of N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
The InChIKey is KNLFKSKBKFFEPW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13-2-3-15(10-14(13)11-18)20-17(23)22-8-6-21(7-9-22)16-4-5-19-12-16/h2-3,10,16,19H,4-9,12H2,1H3,(H,20,23)/t16-/m0/s1.
What are the key properties of N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide has a molecular weight of 313.41 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 125168730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).