(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

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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).