4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile

C27H27N3O2 — CID 135339453

IUPAC4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESCN[C@H]1CCN(C(=O)c2ccc(-c3ccc(CCO)cc3)c(-c3ccc(C#N)cc3)c2)C1
InChIInChI=1S/C27H27N3O2/c1-29-24-12-14-30(18-24)27(32)23-10-11-25(21-6-2-19(3-7-21)13-15-31)26(16-23)22-8-4-20(17-28)5-9-22/h2-11,16,24,29,31H,12-15,18H2,1H3/t24-/m0/s1
InChIKeyGPNQJJXLPSHMEC-DEOSSOPVSA-N
MW425.53 g/mol
LogP3.86
Rot. Bonds6

About 4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile

4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 135339453) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
PubChem CID135339453
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESCN[C@H]1CCN(C(=O)c2ccc(-c3ccc(CCO)cc3)c(-c3ccc(C#N)cc3)c2)C1
InChIInChI=1S/C27H27N3O2/c1-29-24-12-14-30(18-24)27(32)23-10-11-25(21-6-2-19(3-7-21)13-15-31)26(16-23)22-8-4-20(17-28)5-9-22/h2-11,16,24,29,31H,12-15,18H2,1H3/t24-/m0/s1
InChIKeyGPNQJJXLPSHMEC-DEOSSOPVSA-N
XLogP3.86
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US10723742, Example 143
CID 135339349
US10723742, Example 28
CID 135339419
US10723742, Example 22
CID 135339512
US10723742, Example 166
CID 135339830
US11510915, Example 155
CID 166594674
2''''-Formyl-biphenyl-4-carboxylic acid (1-benzyl-pyrrolidin-3-yl)-amide
CID 44394599
1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520672
1-N-[(2S,3R)-4-[2-(3-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520673
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide
CID 71520965
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10208555
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10279914
3-((R)-2-((R)-1-hydroxy-2-(2-methyl-1-(naphthalen-2-yl)propan-2-ylamino)ethyl)pyrrolidine-1-carbonyl)benzonitrile
CID 44405850

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The IUPAC name of 4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile (CID 135339453) is 4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile is CN[C@H]1CCN(C(=O)c2ccc(-c3ccc(CCO)cc3)c(-c3ccc(C#N)cc3)c2)C1.
What is the InChIKey of 4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
The InChIKey is GPNQJJXLPSHMEC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-29-24-12-14-30(18-24)27(32)23-10-11-25(21-6-2-19(3-7-21)13-15-31)26(16-23)22-8-4-20(17-28)5-9-22/h2-11,16,24,29,31H,12-15,18H2,1H3/t24-/m0/s1.
What are the key properties of 4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile?
4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 425.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-hydroxyethyl)phenyl]-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 135339453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).