(2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C25H25F4N3O2S — CID 141362179

IUPAC(2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(CNS(C)=O)c(F)c2)c1
InChIInChI=1S/C25H25F4N3O2S/c1-15-5-4-6-18(11-15)23-20(9-10-22(32-23)25(27,28)29)13-30-24(33)16(2)17-7-8-19(21(26)12-17)14-31-35(3)34/h4-12,16,31H,13-14H2,1-3H3,(H,30,33)/t16-,35?/m0/s1
InChIKeySFHGCXVRJFAWBA-AXFFKAMTSA-N
MW507.55 g/mol
LogP5.02
Rot. Bonds8

About (2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

(2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 141362179) has the molecular formula C25H25F4N3O2S and a molecular weight of 507.55 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID141362179
Molecular FormulaC25H25F4N3O2S
Molecular Weight507.55 g/mol
Exact Mass507.16
IUPAC Name(2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(CNS(C)=O)c(F)c2)c1
InChIInChI=1S/C25H25F4N3O2S/c1-15-5-4-6-18(11-15)23-20(9-10-22(32-23)25(27,28)29)13-30-24(33)16(2)17-7-8-19(21(26)12-17)14-31-35(3)34/h4-12,16,31H,13-14H2,1-3H3,(H,30,33)/t16-,35?/m0/s1
InChIKeySFHGCXVRJFAWBA-AXFFKAMTSA-N
XLogP5.02
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 141362200
(2R)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455477
(2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455585
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455487
N-[[6-cyclopropyl-2-(3-methylphenyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 71539635
2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556925
3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine
CID 174571799
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 67440200
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455290
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455685
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of (2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 141362179) is (2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is Cc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(CNS(C)=O)c(F)c2)c1.
What is the InChIKey of (2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is SFHGCXVRJFAWBA-AXFFKAMTSA-N. The full InChI is InChI=1S/C25H25F4N3O2S/c1-15-5-4-6-18(11-15)23-20(9-10-22(32-23)25(27,28)29)13-30-24(33)16(2)17-7-8-19(21(26)12-17)14-31-35(3)34/h4-12,16,31H,13-14H2,1-3H3,(H,30,33)/t16-,35?/m0/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
(2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 507.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 141362179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).