N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C25H29F4N3O3S — CID 118707590

About N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 118707590) has the molecular formula C25H29F4N3O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
• PubChem CID: 118707590
• Molecular Formula: C25H29F4N3O3S
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCC(C)(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C25H29F4N3O3S/c1-15(17-5-7-20(19(26)13-17)32-36(4,34)35)23(33)30-14-18-6-8-21(25(27,28)29)31-22(18)16-9-11-24(2,3)12-10-16/h5-9,13,15,32H,10-12,14H2,1-4H3,(H,30,33)
• InChIKey: RNWBHMUNVIJXRO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The IUPAC name of N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 118707590) is N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

What is the SMILES notation for N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The canonical SMILES for N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1=CCC(C)(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The InChIKey is RNWBHMUNVIJXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O3S/c1-15(17-5-7-20(19(26)13-17)32-36(4,34)35)23(33)30-14-18-6-8-21(25(27,28)29)31-22(18)16-9-11-24(2,3)12-10-16/h5-9,13,15,32H,10-12,14H2,1-4H3,(H,30,33).

What are the key properties of N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 527.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4,4-dimethylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 118707590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).