(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid

C27H33F3N4O3 — CID 140858473

IUPAC(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)[C@@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@H]1C(=O)O
InChIInChI=1S/C27H33F3N4O3/c1-26(2,3)19-20(33-25-31-15-14-18(32-25)27(28,29)30)21(16-10-6-4-7-11-16)34(22(19)24(36)37)23(35)17-12-8-5-9-13-17/h4,6-7,10-11,14-15,17,19-22H,5,8-9,12-13H2,1-3H3,(H,36,37)(H,31,32,33)/t19-,20-,21-,22-/m1/s1
InChIKeyWCICTTYFLVYUAC-GXRSIYKFSA-N
MW518.58 g/mol
LogP5.56
Rot. Bonds5

About (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid

(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 140858473) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid
PubChem CID140858473
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)[C@@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@H]1C(=O)O
InChIInChI=1S/C27H33F3N4O3/c1-26(2,3)19-20(33-25-31-15-14-18(32-25)27(28,29)30)21(16-10-6-4-7-11-16)34(22(19)24(36)37)23(35)17-12-8-5-9-13-17/h4,6-7,10-11,14-15,17,19-22H,5,8-9,12-13H2,1-3H3,(H,36,37)(H,31,32,33)/t19-,20-,21-,22-/m1/s1
InChIKeyWCICTTYFLVYUAC-GXRSIYKFSA-N
XLogP5.56
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid (CID 140858473) is (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid is CC(C)(C)[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)[C@@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is WCICTTYFLVYUAC-GXRSIYKFSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-26(2,3)19-20(33-25-31-15-14-18(32-25)27(28,29)30)21(16-10-6-4-7-11-16)34(22(19)24(36)37)23(35)17-12-8-5-9-13-17/h4,6-7,10-11,14-15,17,19-22H,5,8-9,12-13H2,1-3H3,(H,36,37)(H,31,32,33)/t19-,20-,21-,22-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid?
(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 518.58 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).