1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

C27H24ClF4N3O3 — CID 44546659

IUPAC1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(-c3ccc(NCCc4c(F)cccc4Cl)nc3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H24ClF4N3O3/c28-22-2-1-3-23(29)20(22)8-11-33-24-7-5-18(15-34-24)19-6-4-17(14-21(19)27(30,31)32)25(36)35-12-9-16(10-13-35)26(37)38/h1-7,14-16H,8-13H2,(H,33,34)(H,37,38)
InChIKeyQFJOTTWSZYWOAD-UHFFFAOYSA-N
MW549.95 g/mol
LogP6.15
Rot. Bonds7

About 1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid (PubChem CID 44546659) has the molecular formula C27H24ClF4N3O3 and a molecular weight of 549.95 g/mol. Its IUPAC name is 1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
PubChem CID44546659
Molecular FormulaC27H24ClF4N3O3
Molecular Weight549.95 g/mol
Exact Mass549.14
IUPAC Name1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(-c3ccc(NCCc4c(F)cccc4Cl)nc3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H24ClF4N3O3/c28-22-2-1-3-23(29)20(22)8-11-33-24-7-5-18(15-34-24)19-6-4-17(14-21(19)27(30,31)32)25(36)35-12-9-16(10-13-35)26(37)38/h1-7,14-16H,8-13H2,(H,33,34)(H,37,38)
InChIKeyQFJOTTWSZYWOAD-UHFFFAOYSA-N
XLogP6.15
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.95
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid
CID 44548685
azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone
CID 109161934
[4-[3-(2-chloro-6-fluorophenyl)propyl-methylamino]piperidin-1-yl]-phenylmethanone
CID 166234702
1-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 45427138
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid
CID 119349636
3-[2-(2-chloro-6-fluorophenyl)ethylsulfamoyl]-4-fluorobenzoic acid
CID 9160242
1-[2-(2-chloro-6-fluorophenoxy)acetyl]piperidine-4-carboxylic acid
CID 83052469
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
[6-[4-chloro-3-(trifluoromethyl)anilino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 109153498
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821
[4-(ethylaminomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119647539

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid (CID 44546659) is 1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc(-c3ccc(NCCc4c(F)cccc4Cl)nc3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is QFJOTTWSZYWOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N3O3/c28-22-2-1-3-23(29)20(22)8-11-33-24-7-5-18(15-34-24)19-6-4-17(14-21(19)27(30,31)32)25(36)35-12-9-16(10-13-35)26(37)38/h1-7,14-16H,8-13H2,(H,33,34)(H,37,38).
What are the key properties of 1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 549.95 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44546659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).