N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C23H21ClF4N4O3S — CID 58873641

IUPACN-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1Nc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H21ClF4N4O3S/c1-13(14-3-9-19(18(25)11-14)32-36(2,34)35)22(33)29-12-15-4-10-20(23(26,27)28)31-21(15)30-17-7-5-16(24)6-8-17/h3-11,13,32H,12H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyPKUAKYLFEFQAAB-UHFFFAOYSA-N
MW544.96 g/mol
LogP5.43
Rot. Bonds8

About N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873641) has the molecular formula C23H21ClF4N4O3S and a molecular weight of 544.96 g/mol. Its IUPAC name is N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID58873641
Molecular FormulaC23H21ClF4N4O3S
Molecular Weight544.96 g/mol
Exact Mass544.10
IUPAC NameN-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1Nc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H21ClF4N4O3S/c1-13(14-3-9-19(18(25)11-14)32-36(2,34)35)22(33)29-12-15-4-10-20(23(26,27)28)31-21(15)30-17-7-5-16(24)6-8-17/h3-11,13,32H,12H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyPKUAKYLFEFQAAB-UHFFFAOYSA-N
XLogP5.43
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.96
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71503662
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-propyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 118707572
N-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 25063557
N-[[2-[benzyl-(4-chlorophenyl)sulfonylamino]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 127026247
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71698888
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 67440200
N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873474
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440314
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]methyl]propanamide
CID 58873411
N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 87840143

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873641) is N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1Nc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is PKUAKYLFEFQAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N4O3S/c1-13(14-3-9-19(18(25)11-14)32-36(2,34)35)22(33)29-12-15-4-10-20(23(26,27)28)31-21(15)30-17-7-5-16(24)6-8-17/h3-11,13,32H,12H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 544.96 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).