(3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C26H28F3N3O — CID 175788261

IUPAC(3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1nccc2c(NC(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(C(F)(F)F)cc3)cccc12
InChIInChI=1S/C26H28F3N3O/c1-16-19-6-5-7-23(20(19)12-13-30-16)31-24(33)22-15-32(25(2,3)4)14-21(22)17-8-10-18(11-9-17)26(27,28)29/h5-13,21-22H,14-15H2,1-4H3,(H,31,33)/t21-,22+/m1/s1
InChIKeyCNGSDWHGSHYPKG-YADHBBJMSA-N
MW455.52 g/mol
LogP6.01
Rot. Bonds3

About (3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 175788261) has the molecular formula C26H28F3N3O and a molecular weight of 455.52 g/mol. Its IUPAC name is (3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID175788261
Molecular FormulaC26H28F3N3O
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name(3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1nccc2c(NC(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(C(F)(F)F)cc3)cccc12
InChIInChI=1S/C26H28F3N3O/c1-16-19-6-5-7-23(20(19)12-13-30-16)31-24(33)22-15-32(25(2,3)4)14-21(22)17-8-10-18(11-9-17)26(27,28)29/h5-13,21-22H,14-15H2,1-4H3,(H,31,33)/t21-,22+/m1/s1
InChIKeyCNGSDWHGSHYPKG-YADHBBJMSA-N
XLogP6.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-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

tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156839512
N-(1-methylisoquinolin-5-yl)oxolane-2-carboxamide
CID 154789089
1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 10387136
1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
CID 10069618
(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 166790482
(3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide
CID 175788253
N-(2-imidazol-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 78899801
N-pyridin-4-yl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134009742
tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 162470981
1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea
CID 10002770
(3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412691
tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839424

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 175788261) is (3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cc1nccc2c(NC(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(C(F)(F)F)cc3)cccc12.
What is the InChIKey of (3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is CNGSDWHGSHYPKG-YADHBBJMSA-N. The full InChI is InChI=1S/C26H28F3N3O/c1-16-19-6-5-7-23(20(19)12-13-30-16)31-24(33)22-15-32(25(2,3)4)14-21(22)17-8-10-18(11-9-17)26(27,28)29/h5-13,21-22H,14-15H2,1-4H3,(H,31,33)/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-tert-butyl-N-(1-methylisoquinolin-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 175788261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).