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

C28H36F4N4O3S — CID 58873376

IUPACN-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCN(C2CCCCC2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C28H36F4N4O3S/c1-19(20-9-11-25(24(29)16-20)34-40(2,38)39)27(37)33-18-21-8-10-22(28(30,31)32)17-26(21)36-14-12-35(13-15-36)23-6-4-3-5-7-23/h8-11,16-17,19,23,34H,3-7,12-15,18H2,1-2H3,(H,33,37)
InChIKeyHUUJXNFSUJYWIH-UHFFFAOYSA-N
MW584.68 g/mol
LogP5.09
Rot. Bonds8

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

N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873376) has the molecular formula C28H36F4N4O3S and a molecular weight of 584.68 g/mol. Its IUPAC name is N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID58873376
Molecular FormulaC28H36F4N4O3S
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC NameN-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCN(C2CCCCC2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C28H36F4N4O3S/c1-19(20-9-11-25(24(29)16-20)34-40(2,38)39)27(37)33-18-21-8-10-22(28(30,31)32)17-26(21)36-14-12-35(13-15-36)23-6-4-3-5-7-23/h8-11,16-17,19,23,34H,3-7,12-15,18H2,1-2H3,(H,33,37)
InChIKeyHUUJXNFSUJYWIH-UHFFFAOYSA-N
XLogP5.09
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873376) is N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCN(C2CCCCC2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is HUUJXNFSUJYWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4N4O3S/c1-19(20-9-11-25(24(29)16-20)34-40(2,38)39)27(37)33-18-21-8-10-22(28(30,31)32)17-26(21)36-14-12-35(13-15-36)23-6-4-3-5-7-23/h8-11,16-17,19,23,34H,3-7,12-15,18H2,1-2H3,(H,33,37).
What are the key properties of N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 584.68 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).