2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide

C32H38F6N2O3 — CID 72575767

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCOCC1CCC(C(=O)N2CC(c3ccccc3)C(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C32H38F6N2O3/c1-30(2,23-14-24(31(33,34)35)16-25(15-23)32(36,37)38)29(42)39(3)27-18-40(17-26(27)21-8-6-5-7-9-21)28(41)22-12-10-20(11-13-22)19-43-4/h5-9,14-16,20,22,26-27H,10-13,17-19H2,1-4H3
InChIKeyYSFHCETYYQUWNC-UHFFFAOYSA-N
MW612.66 g/mol
LogP6.91
Rot. Bonds7

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 72575767) has the molecular formula C32H38F6N2O3 and a molecular weight of 612.66 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
PubChem CID72575767
Molecular FormulaC32H38F6N2O3
Molecular Weight612.66 g/mol
Exact Mass612.28
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCOCC1CCC(C(=O)N2CC(c3ccccc3)C(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C32H38F6N2O3/c1-30(2,23-14-24(31(33,34)35)16-25(15-23)32(36,37)38)29(42)39(3)27-18-40(17-26(27)21-8-6-5-7-9-21)28(41)22-12-10-20(11-13-22)19-43-4/h5-9,14-16,20,22,26-27H,10-13,17-19H2,1-4H3
InChIKeyYSFHCETYYQUWNC-UHFFFAOYSA-N
XLogP6.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide
CID 59840129
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 59840108
N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 59840100
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(7S)-2,7-dihydroxy-4-azaspiro[2.4]heptane-4-carbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 163443884
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497261
2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 72575744
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87318339
(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 25053911
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497207
methyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 73265454
tert-butyl N-[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]-N-methylcarbamate
CID 87317701
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[4-(4,4-difluoropiperidine-1-carbonyl)cyclohexanecarbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 123164268

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 72575767) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide is COCC1CCC(C(=O)N2CC(c3ccccc3)C(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is YSFHCETYYQUWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F6N2O3/c1-30(2,23-14-24(31(33,34)35)16-25(15-23)32(36,37)38)29(42)39(3)27-18-40(17-26(27)21-8-6-5-7-9-21)28(41)22-12-10-20(11-13-22)19-43-4/h5-9,14-16,20,22,26-27H,10-13,17-19H2,1-4H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 612.66 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 72575767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).