2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

C27H27ClF6N2O2 — CID 59840090

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)C2CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClF6N2O2/c1-25(2,17-10-18(26(29,30)31)12-19(11-17)27(32,33)34)24(38)35(3)22-14-36(23(37)16-4-5-16)13-21(22)15-6-8-20(28)9-7-15/h6-12,16,21-22H,4-5,13-14H2,1-3H3/t21-,22+/m0/s1
InChIKeyRESNNVALMAZBHX-FCHUYYIVSA-N
MW560.97 g/mol
LogP6.52
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 59840090) has the molecular formula C27H27ClF6N2O2 and a molecular weight of 560.97 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
PubChem CID59840090
Molecular FormulaC27H27ClF6N2O2
Molecular Weight560.97 g/mol
Exact Mass560.17
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)C2CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClF6N2O2/c1-25(2,17-10-18(26(29,30)31)12-19(11-17)27(32,33)34)24(38)35(3)22-14-36(23(37)16-4-5-16)13-21(22)15-6-8-20(28)9-7-15/h6-12,16,21-22H,4-5,13-14H2,1-3H3/t21-,22+/m0/s1
InChIKeyRESNNVALMAZBHX-FCHUYYIVSA-N
XLogP6.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.97
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Spiro-carboxamide scaffold, 6
CID 44143292
1-{[1-(4-Chlorophenyl)cyclopropyl]carbonyl}-2-phenylpyrrolidine
CID 11595023
1-{[1-(4-Chlorophenyl)cyclopropyl]carbonyl}-3-(2-methylphenyl)pyrrolidine
CID 11609792
[1-(4-Chlorophenyl)cyclopropyl]-[3-(2,6-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 11638939
[1-(4-Chlorophenyl)cyclopropyl]-(3-phenylpyrrolidin-1-yl)methanone
CID 11659861
[1-(4-Chlorophenyl)cyclopropyl]-[3-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 11667635
3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573206
[1-(4-chlorophenyl)cyclopropyl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 66661845
2-(4-Chloro-phenyl)-N-methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-acetamide
CID 15130809
(R)-3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 44395278
2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46878005
1-(4-chlorophenyl)-N-[(2R)-3-(4-chlorophenyl)-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 56663271

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 59840090) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)C2CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is RESNNVALMAZBHX-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H27ClF6N2O2/c1-25(2,17-10-18(26(29,30)31)12-19(11-17)27(32,33)34)24(38)35(3)22-14-36(23(37)16-4-5-16)13-21(22)15-6-8-20(28)9-7-15/h6-12,16,21-22H,4-5,13-14H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 560.97 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 59840090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).