4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide

C19H21ClFN3O4S — CID 135130834

IUPAC4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESCc1ccc(Cl)c(C(=O)c2c[nH]c(C(=O)NC3CCN(S(C)(=O)=O)CC3)c2)c1F
InChIInChI=1S/C19H21ClFN3O4S/c1-11-3-4-14(20)16(17(11)21)18(25)12-9-15(22-10-12)19(26)23-13-5-7-24(8-6-13)29(2,27)28/h3-4,9-10,13,22H,5-8H2,1-2H3,(H,23,26)
InChIKeyYCVJBBIIVOGUTH-UHFFFAOYSA-N
MW441.91 g/mol
LogP2.50
Rot. Bonds5

About 4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide

4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 135130834) has the molecular formula C19H21ClFN3O4S and a molecular weight of 441.91 g/mol. Its IUPAC name is 4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID135130834
Molecular FormulaC19H21ClFN3O4S
Molecular Weight441.91 g/mol
Exact Mass441.09
IUPAC Name4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESCc1ccc(Cl)c(C(=O)c2c[nH]c(C(=O)NC3CCN(S(C)(=O)=O)CC3)c2)c1F
InChIInChI=1S/C19H21ClFN3O4S/c1-11-3-4-14(20)16(17(11)21)18(25)12-9-15(22-10-12)19(26)23-13-5-7-24(8-6-13)29(2,27)28/h3-4,9-10,13,22H,5-8H2,1-2H3,(H,23,26)
InChIKeyYCVJBBIIVOGUTH-UHFFFAOYSA-N
XLogP2.50
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-acetylpiperidin-4-yl)-4-(2-chloro-6-fluorobenzoyl)-1H-pyrrole-2-carboxamide
CID 118958964
2,5-dichloro-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 108561587
2,6-dichloro-N-(1-methylsulfonylpiperidin-4-yl)pyridine-4-carboxamide
CID 60734326
6-chloro-3-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyridine-2-carboxamide
CID 170610856
2,3-difluoro-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 62660672
3-methyl-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 3218769
1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 110706232
3-(4-bromophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide
CID 37287270
6-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyridine-2-carboxamide
CID 115497114
3-bromo-5-chloro-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 103826480
4-fluoro-N-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 35400886
4-amino-N-(1-methylsulfonylpiperidin-4-yl)benzamide;hydrochloride
CID 119699919

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide (CID 135130834) is 4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide is Cc1ccc(Cl)c(C(=O)c2c[nH]c(C(=O)NC3CCN(S(C)(=O)=O)CC3)c2)c1F.
What is the InChIKey of 4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is YCVJBBIIVOGUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O4S/c1-11-3-4-14(20)16(17(11)21)18(25)12-9-15(22-10-12)19(26)23-13-5-7-24(8-6-13)29(2,27)28/h3-4,9-10,13,22H,5-8H2,1-2H3,(H,23,26).
What are the key properties of 4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide?
4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 441.91 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135130834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).