N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide

C27H33F3N4O2 — CID 142940673

IUPACN-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide
SMILESC[C@H]1CNCCC1N(C)C(=O)N1CCC(N(C)C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C27H33F3N4O2/c1-18-16-31-14-12-24(18)33(3)26(36)34-15-13-23(17-34)32(2)25(35)21-6-4-19(5-7-21)20-8-10-22(11-9-20)27(28,29)30/h4-11,18,23-24,31H,12-17H2,1-3H3/t18-,23?,24?/m0/s1
InChIKeyRBNJMOFNUDARGW-BIOCXDLKSA-N
MW502.58 g/mol
LogP4.57
Rot. Bonds4

About N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide

N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide (PubChem CID 142940673) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide
PubChem CID142940673
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC NameN-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide
SMILESC[C@H]1CNCCC1N(C)C(=O)N1CCC(N(C)C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C27H33F3N4O2/c1-18-16-31-14-12-24(18)33(3)26(36)34-15-13-23(17-34)32(2)25(35)21-6-4-19(5-7-21)20-8-10-22(11-9-20)27(28,29)30/h4-11,18,23-24,31H,12-17H2,1-3H3/t18-,23?,24?/m0/s1
InChIKeyRBNJMOFNUDARGW-BIOCXDLKSA-N
XLogP4.57
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[(3S)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 91107301
N-[1-(4-aminocyclohexyl)pyrrolidin-3-yl]-N-methyl-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide
CID 140504489
N-[(3R)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10027282
2-[3-[methyl-[3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]ethyl methanesulfonate
CID 140504481
N-(3-methylpiperidin-4-yl)-4-(trifluoromethyl)benzamide
CID 79886798
N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10053938
N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 58689193
N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 86631370
4-(4-ethylphenyl)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 21034256
tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 58688935
N-ethyl-N-pyrrolidin-3-yl-4-(trifluoromethyl)benzamide
CID 60806173
N-methyl-N-piperidin-4-yl-3,5-bis(trifluoromethyl)benzamide
CID 119442576

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide?
The IUPAC name of N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide (CID 142940673) is N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide?
The canonical SMILES for N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide is C[C@H]1CNCCC1N(C)C(=O)N1CCC(N(C)C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1.
What is the InChIKey of N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide?
The InChIKey is RBNJMOFNUDARGW-BIOCXDLKSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-18-16-31-14-12-24(18)33(3)26(36)34-15-13-23(17-34)32(2)25(35)21-6-4-19(5-7-21)20-8-10-22(11-9-20)27(28,29)30/h4-11,18,23-24,31H,12-17H2,1-3H3/t18-,23?,24?/m0/s1.
What are the key properties of N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide?
N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 142940673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).