1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid

C18H23F3N2O3 — CID 122000122

IUPAC1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)N1CCCC(C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O3/c1-11(2)15(12-5-3-7-14(9-12)18(19,20)21)22-17(26)23-8-4-6-13(10-23)16(24)25/h3,5,7,9,11,13,15H,4,6,8,10H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyAPWGYHVWQHASHJ-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.91
Rot. Bonds4

About 1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid

1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122000122) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122000122
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)N1CCCC(C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O3/c1-11(2)15(12-5-3-7-14(9-12)18(19,20)21)22-17(26)23-8-4-6-13(10-23)16(24)25/h3,5,7,9,11,13,15H,4,6,8,10H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyAPWGYHVWQHASHJ-UHFFFAOYSA-N
XLogP3.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 110894959
1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122000277
1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004719
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122009567
N-[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]oxane-4-carboxamide
CID 51107956
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366265
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3638795
1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122090866
N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexanecarboxamide
CID 112764056

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid (CID 122000122) is 1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid is CC(C)C(NC(=O)N1CCCC(C(=O)O)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is APWGYHVWQHASHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-11(2)15(12-5-3-7-14(9-12)18(19,20)21)22-17(26)23-8-4-6-13(10-23)16(24)25/h3,5,7,9,11,13,15H,4,6,8,10H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 372.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122000122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).