N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C24H29F4N3O3S — CID 58873734

IUPACN-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H29F4N3O3S/c1-16(17-8-10-21(20(25)13-17)30-35(2,33)34)23(32)29-15-18-7-9-19(24(26,27)28)14-22(18)31-11-5-3-4-6-12-31/h7-10,13-14,16,30H,3-6,11-12,15H2,1-2H3,(H,29,32)
InChIKeyFLSKKDMRWPQVNE-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.02
Rot. Bonds7

About N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873734) has the molecular formula C24H29F4N3O3S and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID58873734
Molecular FormulaC24H29F4N3O3S
Molecular Weight515.57 g/mol
Exact Mass515.19
IUPAC NameN-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H29F4N3O3S/c1-16(17-8-10-21(20(25)13-17)30-35(2,33)34)23(32)29-15-18-7-9-19(24(26,27)28)14-22(18)31-11-5-3-4-6-12-31/h7-10,13-14,16,30H,3-6,11-12,15H2,1-2H3,(H,29,32)
InChIKeyFLSKKDMRWPQVNE-UHFFFAOYSA-N
XLogP5.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873734) is N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is FLSKKDMRWPQVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N3O3S/c1-16(17-8-10-21(20(25)13-17)30-35(2,33)34)23(32)29-15-18-7-9-19(24(26,27)28)14-22(18)31-11-5-3-4-6-12-31/h7-10,13-14,16,30H,3-6,11-12,15H2,1-2H3,(H,29,32).
What are the key properties of N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 515.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).