(2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid

C24H25ClF3N3O3 — CID 155351638

IUPAC(2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1cc(Cl)c2c(c1)CCCN2Cc1ccc(C(F)(F)F)cc1)[C@H]1CCCCN1C(=O)O
InChIInChI=1S/C24H25ClF3N3O3/c25-19-13-18(29-22(32)20-5-1-2-11-31(20)23(33)34)12-16-4-3-10-30(21(16)19)14-15-6-8-17(9-7-15)24(26,27)28/h6-9,12-13,20H,1-5,10-11,14H2,(H,29,32)(H,33,34)/t20-/m1/s1
InChIKeyIFNDRZUODOKUBH-HXUWFJFHSA-N
MW495.93 g/mol
LogP5.78
Rot. Bonds4

About (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid

(2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 155351638) has the molecular formula C24H25ClF3N3O3 and a molecular weight of 495.93 g/mol. Its IUPAC name is (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID155351638
Molecular FormulaC24H25ClF3N3O3
Molecular Weight495.93 g/mol
Exact Mass495.15
IUPAC Name(2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1cc(Cl)c2c(c1)CCCN2Cc1ccc(C(F)(F)F)cc1)[C@H]1CCCCN1C(=O)O
InChIInChI=1S/C24H25ClF3N3O3/c25-19-13-18(29-22(32)20-5-1-2-11-31(20)23(33)34)12-16-4-3-10-30(21(16)19)14-15-6-8-17(9-7-15)24(26,27)28/h6-9,12-13,20H,1-5,10-11,14H2,(H,29,32)(H,33,34)/t20-/m1/s1
InChIKeyIFNDRZUODOKUBH-HXUWFJFHSA-N
XLogP5.78
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate
CID 139382847
1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide
CID 155351641
N-[(2R)-2-acetyl-7-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide
CID 155657827
tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate
CID 142536904
N-[3-chloro-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1-(1-hydroxyethyl)piperidine-2-carboxamide
CID 162611853
2-[(3-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid
CID 175733290
1-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 110860923
(2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 142536874
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 5194558
N-(2-chlorophenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343933
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 120605153

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid (CID 155351638) is (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid is O=C(Nc1cc(Cl)c2c(c1)CCCN2Cc1ccc(C(F)(F)F)cc1)[C@H]1CCCCN1C(=O)O.
What is the InChIKey of (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is IFNDRZUODOKUBH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3/c25-19-13-18(29-22(32)20-5-1-2-11-31(20)23(33)34)12-16-4-3-10-30(21(16)19)14-15-6-8-17(9-7-15)24(26,27)28/h6-9,12-13,20H,1-5,10-11,14H2,(H,29,32)(H,33,34)/t20-/m1/s1.
What are the key properties of (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid?
(2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 495.93 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155351638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).