4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide

C25H27N3O2 — CID 71276800

IUPAC4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1C(=O)N(C)C[C@@H]1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C25H27N3O2/c1-17-13-22(20-5-3-18(14-26)4-6-20)9-10-23(17)25(30)27(2)15-19-11-12-28(16-19)24(29)21-7-8-21/h3-6,9-10,13,19,21H,7-8,11-12,15-16H2,1-2H3/t19-/m0/s1
InChIKeyAKJMJPWDPSCVGL-IBGZPJMESA-N
MW401.51 g/mol
LogP3.86
Rot. Bonds5

About 4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide

4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide (PubChem CID 71276800) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide
PubChem CID71276800
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1C(=O)N(C)C[C@@H]1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C25H27N3O2/c1-17-13-22(20-5-3-18(14-26)4-6-20)9-10-23(17)25(30)27(2)15-19-11-12-28(16-19)24(29)21-7-8-21/h3-6,9-10,13,19,21H,7-8,11-12,15-16H2,1-2H3/t19-/m0/s1
InChIKeyAKJMJPWDPSCVGL-IBGZPJMESA-N
XLogP3.86
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide (CID 71276800) is 4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide is Cc1cc(-c2ccc(C#N)cc2)ccc1C(=O)N(C)C[C@@H]1CCN(C(=O)C2CC2)C1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide?
The InChIKey is AKJMJPWDPSCVGL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-13-22(20-5-3-18(14-26)4-6-20)9-10-23(17)25(30)27(2)15-19-11-12-28(16-19)24(29)21-7-8-21/h3-6,9-10,13,19,21H,7-8,11-12,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide?
4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide has a molecular weight of 401.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide is sourced from PubChem (CID 71276800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).