N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C27H27F3N2O4S — CID 73296560

IUPACN-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(=O)(=O)C3CC3)cc2)cn1C(C)C
InChIInChI=1S/C27H27F3N2O4S/c1-16(2)32-15-23(25(33)24(17(32)3)19-5-4-6-20(13-19)27(28,29)30)26(34)31-14-18-7-9-21(10-8-18)37(35,36)22-11-12-22/h4-10,13,15-16,22H,11-12,14H2,1-3H3,(H,31,34)
InChIKeyAUNJUIIFJNFXRO-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.29
Rot. Bonds7

About N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 73296560) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID73296560
Molecular FormulaC27H27F3N2O4S
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC NameN-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(=O)(=O)C3CC3)cc2)cn1C(C)C
InChIInChI=1S/C27H27F3N2O4S/c1-16(2)32-15-23(25(33)24(17(32)3)19-5-4-6-20(13-19)27(28,29)30)26(34)31-14-18-7-9-21(10-8-18)37(35,36)22-11-12-22/h4-10,13,15-16,22H,11-12,14H2,1-3H3,(H,31,34)
InChIKeyAUNJUIIFJNFXRO-UHFFFAOYSA-N
XLogP5.29
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]-3-fluorophenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 123398999
5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 127053931
N-[[5-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]-1-hydroxypyridin-1-ium-2-yl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 123655743
5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 127053924
N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73050887
4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid
CID 11851563
N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 123685161
N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-1-(2-methylpyrazol-3-yl)-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73332357
[[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide
CID 123227018
1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 127053905
1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 154376499
6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
CID 144577039

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 73296560) is N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(=O)(=O)C3CC3)cc2)cn1C(C)C.
What is the InChIKey of N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is AUNJUIIFJNFXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c1-16(2)32-15-23(25(33)24(17(32)3)19-5-4-6-20(13-19)27(28,29)30)26(34)31-14-18-7-9-21(10-8-18)37(35,36)22-11-12-22/h4-10,13,15-16,22H,11-12,14H2,1-3H3,(H,31,34).
What are the key properties of N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 532.58 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 73296560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).