N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide

C21H20ClFN2O2S — CID 86948577

IUPACN-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)C2Cc3ccccc3S2)CC1
InChIInChI=1S/C21H20ClFN2O2S/c22-16-12-15(5-6-17(16)23)24-20(26)13-7-9-25(10-8-13)21(27)19-11-14-3-1-2-4-18(14)28-19/h1-6,12-13,19H,7-11H2,(H,24,26)
InChIKeyYLULCKANCOAWBO-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.37
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 86948577) has the molecular formula C21H20ClFN2O2S and a molecular weight of 418.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide
PubChem CID86948577
Molecular FormulaC21H20ClFN2O2S
Molecular Weight418.92 g/mol
Exact Mass418.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)C2Cc3ccccc3S2)CC1
InChIInChI=1S/C21H20ClFN2O2S/c22-16-12-15(5-6-17(16)23)24-20(26)13-7-9-25(10-8-13)21(27)19-11-14-3-1-2-4-18(14)28-19/h1-6,12-13,19H,7-11H2,(H,24,26)
InChIKeyYLULCKANCOAWBO-UHFFFAOYSA-N
XLogP4.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976184
N-(3-chloro-4-fluorophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075518
1-(3-aminopropanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119325792
N-(3-chloro-4-fluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31789168
N-(4-chloro-3-hydroxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217245
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
N-(3-chloro-4-fluorophenyl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 71938113
1-(2-amino-2-methylpentanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119787425
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide
CID 159674801
2,3-dihydro-1-benzothiophen-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562129
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane
CID 159674800
N-(2,4-dichlorophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24592552

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide (CID 86948577) is N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)C2Cc3ccccc3S2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is YLULCKANCOAWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2S/c22-16-12-15(5-6-17(16)23)24-20(26)13-7-9-25(10-8-13)21(27)19-11-14-3-1-2-4-18(14)28-19/h1-6,12-13,19H,7-11H2,(H,24,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 418.92 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 86948577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).