(3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

C23H24BrF4N3O3 — CID 67230750

IUPAC(3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](NC(=O)Nc2cc(Br)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)CN1C(=O)O
InChIInChI=1S/C23H24BrF4N3O3/c1-22(2,3)19-18(17(11-31(19)21(33)34)12-4-6-15(25)7-5-12)30-20(32)29-16-9-13(23(26,27)28)8-14(24)10-16/h4-10,17-19H,11H2,1-3H3,(H,33,34)(H2,29,30,32)/t17-,18-,19?/m0/s1
InChIKeyPTIFWPWVUSCGBU-ADUPEVMXSA-N
MW546.36 g/mol
LogP6.29
Rot. Bonds3

About (3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

(3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 67230750) has the molecular formula C23H24BrF4N3O3 and a molecular weight of 546.36 g/mol. Its IUPAC name is (3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID67230750
Molecular FormulaC23H24BrF4N3O3
Molecular Weight546.36 g/mol
Exact Mass545.09
IUPAC Name(3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](NC(=O)Nc2cc(Br)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)CN1C(=O)O
InChIInChI=1S/C23H24BrF4N3O3/c1-22(2,3)19-18(17(11-31(19)21(33)34)12-4-6-15(25)7-5-12)30-20(32)29-16-9-13(23(26,27)28)8-14(24)10-16/h4-10,17-19H,11H2,1-3H3,(H,33,34)(H2,29,30,32)/t17-,18-,19?/m0/s1
InChIKeyPTIFWPWVUSCGBU-ADUPEVMXSA-N
XLogP6.29
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.36
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 87318276
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87317763
2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 65489251
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970352
tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 70999284
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 87317641
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 103430139
(3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87318473
3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-tert-butyl-4-phenylpyrrolidine-1-carboxylic acid
CID 87900326
(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
CID 87318113
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea
CID 77452274
(3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 87849100

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (CID 67230750) is (3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@@H](NC(=O)Nc2cc(Br)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)CN1C(=O)O.
What is the InChIKey of (3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is PTIFWPWVUSCGBU-ADUPEVMXSA-N. The full InChI is InChI=1S/C23H24BrF4N3O3/c1-22(2,3)19-18(17(11-31(19)21(33)34)12-4-6-15(25)7-5-12)30-20(32)29-16-9-13(23(26,27)28)8-14(24)10-16/h4-10,17-19H,11H2,1-3H3,(H,33,34)(H2,29,30,32)/t17-,18-,19?/m0/s1.
What are the key properties of (3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
(3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 546.36 g/mol, XLogP of 6.29, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67230750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).