(3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

C17H20ClF3N2O4 — CID 162635129

IUPAC(3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC[C@H]1O
InChIInChI=1S/C17H20ClF3N2O4/c1-2-6-16(14(25)26)9-23(7-5-13(16)24)15(27)22-10-3-4-12(18)11(8-10)17(19,20)21/h3-4,8,13,24H,2,5-7,9H2,1H3,(H,22,27)(H,25,26)/t13-,16-/m1/s1
InChIKeySYGRWWKXZBXOIA-CZUORRHYSA-N
MW408.80 g/mol
LogP3.83
Rot. Bonds4

About (3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

(3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 162635129) has the molecular formula C17H20ClF3N2O4 and a molecular weight of 408.80 g/mol. Its IUPAC name is (3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID162635129
Molecular FormulaC17H20ClF3N2O4
Molecular Weight408.80 g/mol
Exact Mass408.11
IUPAC Name(3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC[C@H]1O
InChIInChI=1S/C17H20ClF3N2O4/c1-2-6-16(14(25)26)9-23(7-5-13(16)24)15(27)22-10-3-4-12(18)11(8-10)17(19,20)21/h3-4,8,13,24H,2,5-7,9H2,1H3,(H,22,27)(H,25,26)/t13-,16-/m1/s1
InChIKeySYGRWWKXZBXOIA-CZUORRHYSA-N
XLogP3.83
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106223
(3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163319265
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 5161698
4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide
CID 125499998
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-(ethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122350668
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 3786041
(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163306788
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104560
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 154847992
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31816573
2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 16555174

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 162635129) is (3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC[C@H]1O.
What is the InChIKey of (3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is SYGRWWKXZBXOIA-CZUORRHYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O4/c1-2-6-16(14(25)26)9-23(7-5-13(16)24)15(27)22-10-3-4-12(18)11(8-10)17(19,20)21/h3-4,8,13,24H,2,5-7,9H2,1H3,(H,22,27)(H,25,26)/t13-,16-/m1/s1.
What are the key properties of (3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 408.80 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 162635129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).