(2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

C31H41F3N4O — CID 110122930

IUPAC(2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)[C@@H]1CC(c2ccn(C(C)(C)C)n2)[C@H](c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C31H41F3N4O/c1-29(2,3)38-9-8-25(36-38)24-14-26(35-27(24)22-6-5-7-23(13-22)31(32,33)34)28(39)37(4)18-30-15-19-10-20(16-30)12-21(11-19)17-30/h5-9,13,19-21,24,26-27,35H,10-12,14-18H2,1-4H3/t19?,20?,21?,24?,26-,27-,30?/m0/s1
InChIKeyGGRYFAQYIIRRNE-KBHKDYIQSA-N
MW542.69 g/mol
LogP6.52
Rot. Bonds5

About (2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

(2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 110122930) has the molecular formula C31H41F3N4O and a molecular weight of 542.69 g/mol. Its IUPAC name is (2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID110122930
Molecular FormulaC31H41F3N4O
Molecular Weight542.69 g/mol
Exact Mass542.32
IUPAC Name(2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)[C@@H]1CC(c2ccn(C(C)(C)C)n2)[C@H](c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C31H41F3N4O/c1-29(2,3)38-9-8-25(36-38)24-14-26(35-27(24)22-6-5-7-23(13-22)31(32,33)34)28(39)37(4)18-30-15-19-10-20(16-30)12-21(11-19)17-30/h5-9,13,19-21,24,26-27,35H,10-12,14-18H2,1-4H3/t19?,20?,21?,24?,26-,27-,30?/m0/s1
InChIKeyGGRYFAQYIIRRNE-KBHKDYIQSA-N
XLogP6.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 171687341
(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 129458909
(4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone
CID 110122928
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110076086
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110076088
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 171687339
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110076081
[(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 110122223
(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 125015363
methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
CID 101035785
N-(1-adamantylmethyl)-5-(furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide
CID 37364660
N-(1-adamantylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 60711839

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 110122930) is (2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is CN(CC12CC3CC(CC(C3)C1)C2)C(=O)[C@@H]1CC(c2ccn(C(C)(C)C)n2)[C@H](c2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of (2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is GGRYFAQYIIRRNE-KBHKDYIQSA-N. The full InChI is InChI=1S/C31H41F3N4O/c1-29(2,3)38-9-8-25(36-38)24-14-26(35-27(24)22-6-5-7-23(13-22)31(32,33)34)28(39)37(4)18-30-15-19-10-20(16-30)12-21(11-19)17-30/h5-9,13,19-21,24,26-27,35H,10-12,14-18H2,1-4H3/t19?,20?,21?,24?,26-,27-,30?/m0/s1.
What are the key properties of (2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
(2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 542.69 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110122930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).