3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid

C27H30ClF3N2O5 — CID 67299656

IUPAC3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)[C@@H](NC(=O)c1cc(C(=O)O)cc(C(F)(F)F)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C27H30ClF3N2O5/c1-15(2)21(32-22(34)16-11-17(24(36)37)13-19(12-16)27(29,30)31)23(35)33-10-9-26(38,25(3,4)14-33)18-5-7-20(28)8-6-18/h5-8,11-13,15,21,38H,9-10,14H2,1-4H3,(H,32,34)(H,36,37)/t21-,26+/m1/s1
InChIKeyHOXYRNFWGCWFSM-RLWLMLJZSA-N
MW554.99 g/mol
LogP4.96
Rot. Bonds6

About 3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid

3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 67299656) has the molecular formula C27H30ClF3N2O5 and a molecular weight of 554.99 g/mol. Its IUPAC name is 3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid
PubChem CID67299656
Molecular FormulaC27H30ClF3N2O5
Molecular Weight554.99 g/mol
Exact Mass554.18
IUPAC Name3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)[C@@H](NC(=O)c1cc(C(=O)O)cc(C(F)(F)F)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C27H30ClF3N2O5/c1-15(2)21(32-22(34)16-11-17(24(36)37)13-19(12-16)27(29,30)31)23(35)33-10-9-26(38,25(3,4)14-33)18-5-7-20(28)8-6-18/h5-8,11-13,15,21,38H,9-10,14H2,1-4H3,(H,32,34)(H,36,37)/t21-,26+/m1/s1
InChIKeyHOXYRNFWGCWFSM-RLWLMLJZSA-N
XLogP4.96
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.99
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
CID 76725630
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine-4-carboxamide
CID 67299504
3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 58458021
4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid
CID 58457242
N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 73347500
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[3-(dimethylamino)-2-oxopropyl]benzamide
CID 58457274
6-amino-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 67299545
3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
CID 68848676
(1R,3S,4S)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methylcyclopentane-1-carboxamide;trans-(3R,4R)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methylcyclopentane-1-carboxamide
CID 158947352
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidin-3-ylacetamide
CID 163630949
[1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate
CID 67092779

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid (CID 67299656) is 3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid is CC(C)[C@@H](NC(=O)c1cc(C(=O)O)cc(C(F)(F)F)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of 3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is HOXYRNFWGCWFSM-RLWLMLJZSA-N. The full InChI is InChI=1S/C27H30ClF3N2O5/c1-15(2)21(32-22(34)16-11-17(24(36)37)13-19(12-16)27(29,30)31)23(35)33-10-9-26(38,25(3,4)14-33)18-5-7-20(28)8-6-18/h5-8,11-13,15,21,38H,9-10,14H2,1-4H3,(H,32,34)(H,36,37)/t21-,26+/m1/s1.
What are the key properties of 3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 554.99 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67299656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).