1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide

C22H21ClFN3O — CID 11560343

IUPAC1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide
SMILESCc1nccc2c(NC(=O)C3CCN(c4ccc(Cl)cc4F)CC3)cccc12
InChIInChI=1S/C22H21ClFN3O/c1-14-17-3-2-4-20(18(17)7-10-25-14)26-22(28)15-8-11-27(12-9-15)21-6-5-16(23)13-19(21)24/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,26,28)
InChIKeyRTTSHIVOUCQCSD-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.19
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide

1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide (PubChem CID 11560343) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide
PubChem CID11560343
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide
SMILESCc1nccc2c(NC(=O)C3CCN(c4ccc(Cl)cc4F)CC3)cccc12
InChIInChI=1S/C22H21ClFN3O/c1-14-17-3-2-4-20(18(17)7-10-25-14)26-22(28)15-8-11-27(12-9-15)21-6-5-16(23)13-19(21)24/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,26,28)
InChIKeyRTTSHIVOUCQCSD-UHFFFAOYSA-N
XLogP5.19
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-2-fluorophenyl)-1-(2-methylthieno[3,2-c]pyridin-4-yl)piperidine-4-carboxamide
CID 46395464
1-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 156503762
N,1-bis(2-fluorophenyl)piperidine-4-carboxamide
CID 17152573
N-(4-chloro-2-fluorophenyl)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 46289955
N-(4-chloro-2-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53102099
1-(4-cyano-2-fluorophenyl)-N-(2-cyclopropyl-3-pyridinyl)piperidine-4-carboxamide
CID 155954791
N-(1-methylisoquinolin-5-yl)oxolane-2-carboxamide
CID 154789089
N-(4-chloro-2-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26410092
N-(2-ethylphenyl)-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152635
N-(4,6-dimethylpyrimidin-2-yl)-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152729
N-(5-chloro-2-methylphenyl)-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 3222631
1-(2-fluorophenyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 17152653

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide (CID 11560343) is 1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide is Cc1nccc2c(NC(=O)C3CCN(c4ccc(Cl)cc4F)CC3)cccc12.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide?
The InChIKey is RTTSHIVOUCQCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c1-14-17-3-2-4-20(18(17)7-10-25-14)26-22(28)15-8-11-27(12-9-15)21-6-5-16(23)13-19(21)24/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,26,28).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide?
1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide has a molecular weight of 397.88 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 11560343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).