1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide

C30H28F6N6O5S — CID 10462369

IUPAC1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NC(C)c4ccccc4)nn3)c2)cc(C(C(F)(F)F)C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C30H28F6N6O5S/c1-16-10-11-19(14-24(16)42-15-23(39-41-42)28(44)37-17(2)18-8-6-5-7-9-18)27(43)38-21-12-20(26(29(31,32)33)30(34,35)36)13-22(25(21)47-3)40-48(4,45)46/h5-15,17,26,40H,1-4H3,(H,37,44)(H,38,43)
InChIKeyVRZHJBDQJUZDEO-UHFFFAOYSA-N
MW698.65 g/mol
LogP5.91
Rot. Bonds10

About 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide

1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide (PubChem CID 10462369) has the molecular formula C30H28F6N6O5S and a molecular weight of 698.65 g/mol. Its IUPAC name is 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide
PubChem CID10462369
Molecular FormulaC30H28F6N6O5S
Molecular Weight698.65 g/mol
Exact Mass698.17
IUPAC Name1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NC(C)c4ccccc4)nn3)c2)cc(C(C(F)(F)F)C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C30H28F6N6O5S/c1-16-10-11-19(14-24(16)42-15-23(39-41-42)28(44)37-17(2)18-8-6-5-7-9-18)27(43)38-21-12-20(26(29(31,32)33)30(34,35)36)13-22(25(21)47-3)40-48(4,45)46/h5-15,17,26,40H,1-4H3,(H,37,44)(H,38,43)
InChIKeyVRZHJBDQJUZDEO-UHFFFAOYSA-N
XLogP5.91
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.65
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide with MolForge

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Related Compounds

1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 10099947
4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid
CID 67019940
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
CID 10326232
1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
CID 69056210
methyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenyl]triazole-4-carboxylate
CID 10075841
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(4,5-dihydro-1,3-thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 71195039
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 21097136
N-[3-(methanesulfonamido)-2-methoxy-5-(1-methylcyclopropyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 21097097
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide
CID 21097131
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)triazol-1-yl]benzamide
CID 21097204
1-[5-[(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)carbamoyl]-2-methylphenyl]triazole-4-carboxylic acid
CID 69056775
3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 21097094

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide (CID 10462369) is 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NC(C)c4ccccc4)nn3)c2)cc(C(C(F)(F)F)C(F)(F)F)cc1NS(C)(=O)=O.
What is the InChIKey of 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide?
The InChIKey is VRZHJBDQJUZDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N6O5S/c1-16-10-11-19(14-24(16)42-15-23(39-41-42)28(44)37-17(2)18-8-6-5-7-9-18)27(43)38-21-12-20(26(29(31,32)33)30(34,35)36)13-22(25(21)47-3)40-48(4,45)46/h5-15,17,26,40H,1-4H3,(H,37,44)(H,38,43).
What are the key properties of 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide?
1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide has a molecular weight of 698.65 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(1-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 10462369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).