N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide

C28H33F3N2O3 — CID 148907133

IUPACN-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)CC1CCN([C@H]2CCCC[C@@H]2OCc2ccccc2)C1
InChIInChI=1S/C28H33F3N2O3/c29-28(30,31)23-10-6-9-22(16-23)27(35)32-17-24(34)15-21-13-14-33(18-21)25-11-4-5-12-26(25)36-19-20-7-2-1-3-8-20/h1-3,6-10,16,21,25-26H,4-5,11-15,17-19H2,(H,32,35)/t21?,25-,26-/m0/s1
InChIKeyPHXJGLABTACYCG-RMFXBNNXSA-N
MW502.58 g/mol
LogP5.24
Rot. Bonds9

About N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide

N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide (PubChem CID 148907133) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide
PubChem CID148907133
Molecular FormulaC28H33F3N2O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC NameN-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)CC1CCN([C@H]2CCCC[C@@H]2OCc2ccccc2)C1
InChIInChI=1S/C28H33F3N2O3/c29-28(30,31)23-10-6-9-22(16-23)27(35)32-17-24(34)15-21-13-14-33(18-21)25-11-4-5-12-26(25)36-19-20-7-2-1-3-8-20/h1-3,6-10,16,21,25-26H,4-5,11-15,17-19H2,(H,32,35)/t21?,25-,26-/m0/s1
InChIKeyPHXJGLABTACYCG-RMFXBNNXSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463896
N-[3-[(3S)-1-[4-(2-cyclopropylpyrimidin-5-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463951
N-[3-[1-(5-hydroxy-5-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463988
N-[3-[1-[4-fluoro-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463952
benzyl (4S)-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]azepane-1-carboxylate
CID 59150675
N-[2-[[1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67288924
N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66786978
N-[3-[(3S)-1-[4-hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463903
(3R)-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-amine
CID 59556083
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463966
N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463913

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide (CID 148907133) is N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)CC1CCN([C@H]2CCCC[C@@H]2OCc2ccccc2)C1.
What is the InChIKey of N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PHXJGLABTACYCG-RMFXBNNXSA-N. The full InChI is InChI=1S/C28H33F3N2O3/c29-28(30,31)23-10-6-9-22(16-23)27(35)32-17-24(34)15-21-13-14-33(18-21)25-11-4-5-12-26(25)36-19-20-7-2-1-3-8-20/h1-3,6-10,16,21,25-26H,4-5,11-15,17-19H2,(H,32,35)/t21?,25-,26-/m0/s1.
What are the key properties of N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide?
N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide has a molecular weight of 502.58 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-3-[1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrrolidin-3-yl]propyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 148907133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).