3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C34H26F8N2O4 — CID 168943116

IUPAC3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCOc1ccc(-c2cc([C@H](O)C(F)(F)F)ccc2F)cc1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C34H26F8N2O4/c1-48-29-11-7-19(22-14-20(6-9-26(22)35)30(45)34(40,41)42)13-24(29)32(47)44-28-15-18-5-3-2-4-17(18)12-23(28)31(46)43-21-8-10-27(36)25(16-21)33(37,38)39/h6-16,30,45H,2-5H2,1H3,(H,43,46)(H,44,47)/t30-/m0/s1
InChIKeyCTIRDWDOVRHDGL-PMERELPUSA-N
MW678.58 g/mol
LogP8.64
Rot. Bonds7

About 3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 168943116) has the molecular formula C34H26F8N2O4 and a molecular weight of 678.58 g/mol. Its IUPAC name is 3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID168943116
Molecular FormulaC34H26F8N2O4
Molecular Weight678.58 g/mol
Exact Mass678.18
IUPAC Name3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCOc1ccc(-c2cc([C@H](O)C(F)(F)F)ccc2F)cc1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C34H26F8N2O4/c1-48-29-11-7-19(22-14-20(6-9-26(22)35)30(45)34(40,41)42)13-24(29)32(47)44-28-15-18-5-3-2-4-17(18)12-23(28)31(46)43-21-8-10-27(36)25(16-21)33(37,38)39/h6-16,30,45H,2-5H2,1H3,(H,43,46)(H,44,47)/t30-/m0/s1
InChIKeyCTIRDWDOVRHDGL-PMERELPUSA-N
XLogP8.64
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.58
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide with MolForge

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Related Compounds

2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide
CID 168943166
5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid
CID 168943106
tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate
CID 171854498
N-[4-[(5-chloro-2-methoxybenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781948
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280
2-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylbenzamide
CID 60615705
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943515
(2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid
CID 176816351
5-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxybenzamide
CID 37177715
N-(3,4-difluorophenyl)-2-methoxy-5-methylbenzamide
CID 9210303
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(5-iodo-2-methoxybenzoyl)amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943233
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of 3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 168943116) is 3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for 3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for 3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is COc1ccc(-c2cc([C@H](O)C(F)(F)F)ccc2F)cc1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)CCCC2.
What is the InChIKey of 3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is CTIRDWDOVRHDGL-PMERELPUSA-N. The full InChI is InChI=1S/C34H26F8N2O4/c1-48-29-11-7-19(22-14-20(6-9-26(22)35)30(45)34(40,41)42)13-24(29)32(47)44-28-15-18-5-3-2-4-17(18)12-23(28)31(46)43-21-8-10-27(36)25(16-21)33(37,38)39/h6-16,30,45H,2-5H2,1H3,(H,43,46)(H,44,47)/t30-/m0/s1.
What are the key properties of 3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 678.58 g/mol, XLogP of 8.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 168943116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).