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

C25H29F4N3O3S — CID 58873756

IUPACN-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1/C=C/C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H29F4N3O3S/c1-16(18-9-12-22(20(26)14-18)32-36(2,34)35)24(33)30-15-19-10-13-23(25(27,28)29)31-21(19)11-8-17-6-4-3-5-7-17/h8-14,16-17,32H,3-7,15H2,1-2H3,(H,30,33)/b11-8+
InChIKeyDCJSHGMLIUPDKF-DHZHZOJOSA-N
MW527.58 g/mol
LogP5.62
Rot. Bonds8

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

N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873756) has the molecular formula C25H29F4N3O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID58873756
Molecular FormulaC25H29F4N3O3S
Molecular Weight527.58 g/mol
Exact Mass527.19
IUPAC NameN-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1/C=C/C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H29F4N3O3S/c1-16(18-9-12-22(20(26)14-18)32-36(2,34)35)24(33)30-15-19-10-13-23(25(27,28)29)31-21(19)11-8-17-6-4-3-5-7-17/h8-14,16-17,32H,3-7,15H2,1-2H3,(H,30,33)/b11-8+
InChIKeyDCJSHGMLIUPDKF-DHZHZOJOSA-N
XLogP5.62
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873756) is N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1/C=C/C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is DCJSHGMLIUPDKF-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H29F4N3O3S/c1-16(18-9-12-22(20(26)14-18)32-36(2,34)35)24(33)30-15-19-10-13-23(25(27,28)29)31-21(19)11-8-17-6-4-3-5-7-17/h8-14,16-17,32H,3-7,15H2,1-2H3,(H,30,33)/b11-8+.
What are the key properties of N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-[(E)-2-cyclohexylethenyl]-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, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(E)-2-cyclohexylethenyl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).