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

C30H32F5N3O3S — CID 122194340

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C30H32F5N3O3S/c1-19(22-6-10-27(26(32)16-22)37-42(2,40)41)29(39)36-18-23-5-7-24(30(33,34)35)17-28(23)38-13-11-21(12-14-38)15-20-3-8-25(31)9-4-20/h3-10,16-17,19,21,37H,11-15,18H2,1-2H3,(H,36,39)
InChIKeyMGMQOCLXTUKXGS-UHFFFAOYSA-N
MW609.66 g/mol
LogP6.23
Rot. Bonds9

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 122194340) has the molecular formula C30H32F5N3O3S and a molecular weight of 609.66 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID122194340
Molecular FormulaC30H32F5N3O3S
Molecular Weight609.66 g/mol
Exact Mass609.21
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C30H32F5N3O3S/c1-19(22-6-10-27(26(32)16-22)37-42(2,40)41)29(39)36-18-23-5-7-24(30(33,34)35)17-28(23)38-13-11-21(12-14-38)15-20-3-8-25(31)9-4-20/h3-10,16-17,19,21,37H,11-15,18H2,1-2H3,(H,36,39)
InChIKeyMGMQOCLXTUKXGS-UHFFFAOYSA-N
XLogP6.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.66
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 122194340) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is MGMQOCLXTUKXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F5N3O3S/c1-19(22-6-10-27(26(32)16-22)37-42(2,40)41)29(39)36-18-23-5-7-24(30(33,34)35)17-28(23)38-13-11-21(12-14-38)15-20-3-8-25(31)9-4-20/h3-10,16-17,19,21,37H,11-15,18H2,1-2H3,(H,36,39).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 609.66 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 122194340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).