N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide

C29H32F4N2O5S — CID 67441547

IUPACN-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide
SMILESCCCCOc1cc(C(F)(F)F)ccc1CCC(CNC(=O)c1ccccc1O)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C29H32F4N2O5S/c1-3-4-15-40-27-17-22(29(31,32)33)13-11-19(27)9-10-21(18-34-28(37)23-7-5-6-8-26(23)36)20-12-14-25(24(30)16-20)35-41(2,38)39/h5-8,11-14,16-17,21,35-36H,3-4,9-10,15,18H2,1-2H3,(H,34,37)
InChIKeyRFAKOZOZFHIFMU-UHFFFAOYSA-N
MW596.64 g/mol
LogP6.25
Rot. Bonds13

About N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide

N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide (PubChem CID 67441547) has the molecular formula C29H32F4N2O5S and a molecular weight of 596.64 g/mol. Its IUPAC name is N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide
PubChem CID67441547
Molecular FormulaC29H32F4N2O5S
Molecular Weight596.64 g/mol
Exact Mass596.20
IUPAC NameN-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide
SMILESCCCCOc1cc(C(F)(F)F)ccc1CCC(CNC(=O)c1ccccc1O)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C29H32F4N2O5S/c1-3-4-15-40-27-17-22(29(31,32)33)13-11-19(27)9-10-21(18-34-28(37)23-7-5-6-8-26(23)36)20-12-14-25(24(30)16-20)35-41(2,38)39/h5-8,11-14,16-17,21,35-36H,3-4,9-10,15,18H2,1-2H3,(H,34,37)
InChIKeyRFAKOZOZFHIFMU-UHFFFAOYSA-N
XLogP6.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-butoxy-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfinamido)phenyl]propanamide
CID 141331971
(2R)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 25063639
(Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856289
N-[[6-tert-butyl-2-(3-methylbutoxy)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67441632
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-propyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 118707572
2-hydroxy-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]benzamide
CID 60583885
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855956
N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[[7-(trifluoromethyl)-9H-carbazol-2-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036050
butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid
CID 158273826
ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-(3-methylphenyl)acetate
CID 59840738
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 90236125
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide?
The IUPAC name of N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide (CID 67441547) is N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide?
The canonical SMILES for N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide is CCCCOc1cc(C(F)(F)F)ccc1CCC(CNC(=O)c1ccccc1O)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide?
The InChIKey is RFAKOZOZFHIFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N2O5S/c1-3-4-15-40-27-17-22(29(31,32)33)13-11-19(27)9-10-21(18-34-28(37)23-7-5-6-8-26(23)36)20-12-14-25(24(30)16-20)35-41(2,38)39/h5-8,11-14,16-17,21,35-36H,3-4,9-10,15,18H2,1-2H3,(H,34,37).
What are the key properties of N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide?
N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide has a molecular weight of 596.64 g/mol, XLogP of 6.25, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-butoxy-4-(trifluoromethyl)phenyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]butyl]-2-hydroxybenzamide is sourced from PubChem (CID 67441547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).