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

C30H33F7N4O3 — CID 52943089

IUPACN-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
SMILESCC(=O)N1CCN(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C30H33F7N4O3/c1-18(42)39-9-11-40(12-10-39)27(44)41-16-24(19-5-7-23(31)8-6-19)25(17-41)38(4)26(43)28(2,3)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37/h5-8,13-15,24-25H,9-12,16-17H2,1-4H3/t24-,25+/m1/s1
InChIKeyMUTUVLXBJKMVKT-RPBOFIJWSA-N
MW630.61 g/mol
LogP5.35
Rot. Bonds4

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

N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 52943089) has the molecular formula C30H33F7N4O3 and a molecular weight of 630.61 g/mol. Its IUPAC name is N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
PubChem CID52943089
Molecular FormulaC30H33F7N4O3
Molecular Weight630.61 g/mol
Exact Mass630.24
IUPAC NameN-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
SMILESCC(=O)N1CCN(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C30H33F7N4O3/c1-18(42)39-9-11-40(12-10-39)27(44)41-16-24(19-5-7-23(31)8-6-19)25(17-41)38(4)26(43)28(2,3)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37/h5-8,13-15,24-25H,9-12,16-17H2,1-4H3/t24-,25+/m1/s1
InChIKeyMUTUVLXBJKMVKT-RPBOFIJWSA-N
XLogP5.35
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethylpropanamido)-4-(4-fluorophenyl)-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 52940879
2-(3,5-bis(trifluoromethyl)phenyl)-N-((3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl)-N,2-dimethylpropanamide
CID 52946919
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)(4-(1-cyclohexyl-2-(diethylamino)ethyl)piperazin-1-yl)methanone
CID 10098568
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N-isopropylacetamide
CID 10257242
2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[3-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
CID 44358442
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-3,3-dimethylbutyl)-N-isopropylacetamide
CID 49862426
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)(4-(1-cyclohexyl-2-(dipropylamino)ethyl)piperazin-1-yl)methanone
CID 11757528
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-4-phenyl-1-(piperidine-1-carbonyl)pyrrolidine-3-carboxamide
CID 44433786
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-4-methylpentyl)-N-isopropylacetamide
CID 49862378
2-(3,5-bis(trifluoromethyl)phenyl)-N-((3R,4S)-4-(4-fluorophenyl)-1-(4-(methylsulfonyl)piperazine-1-carbonyl)pyrrolidin-3-yl)-N,2-dimethylpropanamide
CID 52943090
(3R,4S)-3-(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethylpropanamido)-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 52946726
2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-((3R,4S)-1-(4-(methylsulfonyl)piperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl)propanamide
CID 52947688

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The IUPAC name of N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 52943089) is N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is CC(=O)N1CCN(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](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 N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The InChIKey is MUTUVLXBJKMVKT-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H33F7N4O3/c1-18(42)39-9-11-40(12-10-39)27(44)41-16-24(19-5-7-23(31)8-6-19)25(17-41)38(4)26(43)28(2,3)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37/h5-8,13-15,24-25H,9-12,16-17H2,1-4H3/t24-,25+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 630.61 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 52943089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).