3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

C38H40F3N3O3 — CID 76543524

IUPAC3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCc1ccc(C2CCCN2C(=O)c2cccc(C(=O)NC(Cc3ccccc3)C(O)CNCc3cccc(C(F)(F)F)c3)c2)c(C)c1
InChIInChI=1S/C38H40F3N3O3/c1-25-16-17-32(26(2)19-25)34-15-8-18-44(34)37(47)30-13-7-12-29(22-30)36(46)43-33(21-27-9-4-3-5-10-27)35(45)24-42-23-28-11-6-14-31(20-28)38(39,40)41/h3-7,9-14,16-17,19-20,22,33-35,42,45H,8,15,18,21,23-24H2,1-2H3,(H,43,46)
InChIKeyOKRZSWUGVNVQTE-UHFFFAOYSA-N
MW643.75 g/mol
LogP6.79
Rot. Bonds11

About 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 76543524) has the molecular formula C38H40F3N3O3 and a molecular weight of 643.75 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID76543524
Molecular FormulaC38H40F3N3O3
Molecular Weight643.75 g/mol
Exact Mass643.30
IUPAC Name3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCc1ccc(C2CCCN2C(=O)c2cccc(C(=O)NC(Cc3ccccc3)C(O)CNCc3cccc(C(F)(F)F)c3)c2)c(C)c1
InChIInChI=1S/C38H40F3N3O3/c1-25-16-17-32(26(2)19-25)34-15-8-18-44(34)37(47)30-13-7-12-29(22-30)36(46)43-33(21-27-9-4-3-5-10-27)35(45)24-42-23-28-11-6-14-31(20-28)38(39,40)41/h3-7,9-14,16-17,19-20,22,33-35,42,45H,8,15,18,21,23-24H2,1-2H3,(H,43,46)
InChIKeyOKRZSWUGVNVQTE-UHFFFAOYSA-N
XLogP6.79
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-4-({[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-({[3-(dipropylcarbamoyl)phenyl]carbonyl}amino)-2-ethyl-4-hydroxyhexanoyl]amino}methyl)cyclohexanecarboxylic acid
CID 9809811
4-{[(4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-4-hydroxyhexanamido]methyl}cyclohexane-1-carboxylic acid
CID 10122007
4-{[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-4-hydroxy-2-methylhexanamido]methyl}cyclohexane-1-carboxylic acid
CID 10146138
4-{[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-4-hydroxy-2-(2-methylpropyl)hexanamido]methyl}cyclohexane-1-carboxylic acid
CID 10190146
4-{[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-{[3-(dipropylcarbamoyl)phenyl]formamido}-4-hydroxy-2-propylhexanamido]methyl}cyclohexane-1-carboxylic acid
CID 10305242
N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Iodobenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide
CID 11628951
N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
CID 11707063
3-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109352
N'-[(1s,2r)-2-[(2r,4s)-4-Benzylpiperidin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide
CID 24808496
1-N-[(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644703
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644705
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[(1S)-1-phenylethyl]amino}butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644707

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 76543524) is 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is Cc1ccc(C2CCCN2C(=O)c2cccc(C(=O)NC(Cc3ccccc3)C(O)CNCc3cccc(C(F)(F)F)c3)c2)c(C)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is OKRZSWUGVNVQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N3O3/c1-25-16-17-32(26(2)19-25)34-15-8-18-44(34)37(47)30-13-7-12-29(22-30)36(46)43-33(21-27-9-4-3-5-10-27)35(45)24-42-23-28-11-6-14-31(20-28)38(39,40)41/h3-7,9-14,16-17,19-20,22,33-35,42,45H,8,15,18,21,23-24H2,1-2H3,(H,43,46).
What are the key properties of 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 643.75 g/mol, XLogP of 6.79, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethylphenyl)pyrrolidine-1-carbonyl]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 76543524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).