2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid

C28H28F7N3O7 — CID 87242945

IUPAC2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@](C(CC(=O)O)C(=O)O)([N+](=O)[O-])CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H28F7N3O7/c1-14-8-19(29)4-5-20(14)22-13-26(38(44)45,21(24(41)42)12-23(39)40)6-7-37(22)25(43)36(3)15(2)16-9-17(27(30,31)32)11-18(10-16)28(33,34)35/h4-5,8-11,15,21-22H,6-7,12-13H2,1-3H3,(H,39,40)(H,41,42)/t15-,21?,22-,26-/m1/s1
InChIKeyWKUHJDGGMIANOV-RPESHXANSA-N
MW651.53 g/mol
LogP6.31
Rot. Bonds8

About 2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid

2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid (PubChem CID 87242945) has the molecular formula C28H28F7N3O7 and a molecular weight of 651.53 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid.

Molecular Properties

Compound Name2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid
PubChem CID87242945
Molecular FormulaC28H28F7N3O7
Molecular Weight651.53 g/mol
Exact Mass651.18
IUPAC Name2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@](C(CC(=O)O)C(=O)O)([N+](=O)[O-])CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H28F7N3O7/c1-14-8-19(29)4-5-20(14)22-13-26(38(44)45,21(24(41)42)12-23(39)40)6-7-37(22)25(43)36(3)15(2)16-9-17(27(30,31)32)11-18(10-16)28(33,34)35/h4-5,8-11,15,21-22H,6-7,12-13H2,1-3H3,(H,39,40)(H,41,42)/t15-,21?,22-,26-/m1/s1
InChIKeyWKUHJDGGMIANOV-RPESHXANSA-N
XLogP6.31
TPSA141.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.53
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid?
The IUPAC name of 2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid (CID 87242945) is 2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid.
What is the SMILES notation for 2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid?
The canonical SMILES for 2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid is Cc1cc(F)ccc1[C@H]1C[C@](C(CC(=O)O)C(=O)O)([N+](=O)[O-])CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid?
The InChIKey is WKUHJDGGMIANOV-RPESHXANSA-N. The full InChI is InChI=1S/C28H28F7N3O7/c1-14-8-19(29)4-5-20(14)22-13-26(38(44)45,21(24(41)42)12-23(39)40)6-7-37(22)25(43)36(3)15(2)16-9-17(27(30,31)32)11-18(10-16)28(33,34)35/h4-5,8-11,15,21-22H,6-7,12-13H2,1-3H3,(H,39,40)(H,41,42)/t15-,21?,22-,26-/m1/s1.
What are the key properties of 2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid?
2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid has a molecular weight of 651.53 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid is sourced from PubChem (CID 87242945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).