4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide

C29H35F3N4O4 — CID 67286264

IUPAC4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1C
InChIInChI=1S/C29H35F3N4O4/c1-18-14-20(6-7-24(18)27(39)33-2)28(40)11-8-23(9-12-28)36-13-10-22(17-36)35-25(37)16-34-26(38)19-4-3-5-21(15-19)29(30,31)32/h3-7,14-15,22-23,40H,8-13,16-17H2,1-2H3,(H,33,39)(H,34,38)(H,35,37)
InChIKeyWOTPYPZQBQWHSC-UHFFFAOYSA-N
MW560.62 g/mol
LogP3.12
Rot. Bonds7

About 4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide

4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide (PubChem CID 67286264) has the molecular formula C29H35F3N4O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide
PubChem CID67286264
Molecular FormulaC29H35F3N4O4
Molecular Weight560.62 g/mol
Exact Mass560.26
IUPAC Name4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1C
InChIInChI=1S/C29H35F3N4O4/c1-18-14-20(6-7-24(18)27(39)33-2)28(40)11-8-23(9-12-28)36-13-10-22(17-36)35-25(37)16-34-26(38)19-4-3-5-21(15-19)29(30,31)32/h3-7,14-15,22-23,40H,8-13,16-17H2,1-2H3,(H,33,39)(H,34,38)(H,35,37)
InChIKeyWOTPYPZQBQWHSC-UHFFFAOYSA-N
XLogP3.12
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787793
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787544
3-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,N-dimethylbenzamide
CID 66787496
N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69366164
N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365684
N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11527661
N-[2-[[1-[4-(4-acetylphenyl)-4-fluorocyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 162559759
N-[2-[[1-[4-hydroxy-4-(2-methoxypyrimidin-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556137
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66788054
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787817
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787772
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide (CID 67286264) is 4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1C.
What is the InChIKey of 4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide?
The InChIKey is WOTPYPZQBQWHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O4/c1-18-14-20(6-7-24(18)27(39)33-2)28(40)11-8-23(9-12-28)36-13-10-22(17-36)35-25(37)16-34-26(38)19-4-3-5-21(15-19)29(30,31)32/h3-7,14-15,22-23,40H,8-13,16-17H2,1-2H3,(H,33,39)(H,34,38)(H,35,37).
What are the key properties of 4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide?
4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide has a molecular weight of 560.62 g/mol, XLogP of 3.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide is sourced from PubChem (CID 67286264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).