(2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide

C19H28F3N3O — CID 45180832

IUPAC(2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1C(C)C
InChIInChI=1S/C19H28F3N3O/c1-12(2)24-18(26)17-9-16(11-25(17)13(3)4)23-10-14-5-7-15(8-6-14)19(20,21)22/h5-8,12-13,16-17,23H,9-11H2,1-4H3,(H,24,26)/t16-,17+/m1/s1
InChIKeyUIPBOBOEKCUBTJ-SJORKVTESA-N
MW371.45 g/mol
LogP3.17
Rot. Bonds6

About (2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide

(2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (PubChem CID 45180832) has the molecular formula C19H28F3N3O and a molecular weight of 371.45 g/mol. Its IUPAC name is (2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
PubChem CID45180832
Molecular FormulaC19H28F3N3O
Molecular Weight371.45 g/mol
Exact Mass371.22
IUPAC Name(2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1C(C)C
InChIInChI=1S/C19H28F3N3O/c1-12(2)24-18(26)17-9-16(11-25(17)13(3)4)23-10-14-5-7-15(8-6-14)19(20,21)22/h5-8,12-13,16-17,23H,9-11H2,1-4H3,(H,24,26)/t16-,17+/m1/s1
InChIKeyUIPBOBOEKCUBTJ-SJORKVTESA-N
XLogP3.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113128
N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 25113617
N-benzyl-5-oxopyrrolidine-2-carboxamide
CID 3519775
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
Smac peptido-mimetic 1
CID 11200722
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
Ksp-IA
CID 24901494
(R)-N-Benzyl-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 155213164
D-phenylalanyl-N-benzyl-L-prolinamide
CID 25113125

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (CID 45180832) is (2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1C(C)C.
What is the InChIKey of (2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
The InChIKey is UIPBOBOEKCUBTJ-SJORKVTESA-N. The full InChI is InChI=1S/C19H28F3N3O/c1-12(2)24-18(26)17-9-16(11-25(17)13(3)4)23-10-14-5-7-15(8-6-14)19(20,21)22/h5-8,12-13,16-17,23H,9-11H2,1-4H3,(H,24,26)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?
(2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,1-di(propan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45180832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).