(3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid

C26H28F7N3O3 — CID 87318473

IUPAC(3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCN(C(=O)N[C@H]1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F7N3O3/c1-24(2,3)21-20(14-5-7-17(27)8-6-14)19(9-10-36(21)23(38)39)34-22(37)35(4)18-12-15(25(28,29)30)11-16(13-18)26(31,32)33/h5-8,11-13,19-21H,9-10H2,1-4H3,(H,34,37)(H,38,39)/t19-,20+,21?/m0/s1
InChIKeyUQEKPROUENOXIW-MCOCGALXSA-N
MW563.51 g/mol
LogP6.96
Rot. Bonds3

About (3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid

(3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 87318473) has the molecular formula C26H28F7N3O3 and a molecular weight of 563.51 g/mol. Its IUPAC name is (3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID87318473
Molecular FormulaC26H28F7N3O3
Molecular Weight563.51 g/mol
Exact Mass563.20
IUPAC Name(3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCN(C(=O)N[C@H]1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F7N3O3/c1-24(2,3)21-20(14-5-7-17(27)8-6-14)19(9-10-36(21)23(38)39)34-22(37)35(4)18-12-15(25(28,29)30)11-16(13-18)26(31,32)33/h5-8,11-13,19-21H,9-10H2,1-4H3,(H,34,37)(H,38,39)/t19-,20+,21?/m0/s1
InChIKeyUQEKPROUENOXIW-MCOCGALXSA-N
XLogP6.96
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 134607361
(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
CID 87318113
(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
4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
CID 123610484
(3S,4R)-3-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-tert-butyl-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 67230750
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 87318265
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655709
acetyl chloride;1-[(3R,4R)-1-acetyl-3-(4-fluorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
CID 160877988
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(2-hydroxyacetyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655691
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea;hydrochloride
CID 86655712
methyl (1S,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 86752554

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 87318473) is (3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid is CN(C(=O)N[C@H]1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is UQEKPROUENOXIW-MCOCGALXSA-N. The full InChI is InChI=1S/C26H28F7N3O3/c1-24(2,3)21-20(14-5-7-17(27)8-6-14)19(9-10-36(21)23(38)39)34-22(37)35(4)18-12-15(25(28,29)30)11-16(13-18)26(31,32)33/h5-8,11-13,19-21H,9-10H2,1-4H3,(H,34,37)(H,38,39)/t19-,20+,21?/m0/s1.
What are the key properties of (3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
(3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 563.51 g/mol, XLogP of 6.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]amino]-2-tert-butyl-3-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87318473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).