N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid

C35H35F7N6O3S2 — CID 158115752

IUPACN-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESCN(C)C1(Cc2ccccc2F)CCC(NC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1.Cn1nc(-c2ccc(C(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C25H28F4N4OS.C10H7F3N2O2S/c1-32(2)24(15-16-6-4-5-7-18(16)26)12-10-17(11-13-24)30-23(34)21-9-8-20(35-21)19-14-22(25(27,28)29)33(3)31-19;1-15-8(10(11,12)13)4-5(14-15)6-2-3-7(18-6)9(16)17/h4-9,14,17H,10-13,15H2,1-3H3,(H,30,34);2-4H,1H3,(H,16,17)
InChIKeyFQZFBFQOWZVQQV-UHFFFAOYSA-N
MW784.82 g/mol
LogP8.39
Rot. Bonds8

About N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid

N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 158115752) has the molecular formula C35H35F7N6O3S2 and a molecular weight of 784.82 g/mol. Its IUPAC name is N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound NameN-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
PubChem CID158115752
Molecular FormulaC35H35F7N6O3S2
Molecular Weight784.82 g/mol
Exact Mass784.21
IUPAC NameN-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESCN(C)C1(Cc2ccccc2F)CCC(NC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1.Cn1nc(-c2ccc(C(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C25H28F4N4OS.C10H7F3N2O2S/c1-32(2)24(15-16-6-4-5-7-18(16)26)12-10-17(11-13-24)30-23(34)21-9-8-20(35-21)19-14-22(25(27,28)29)33(3)31-19;1-15-8(10(11,12)13)4-5(14-15)6-2-3-7(18-6)9(16)17/h4-9,14,17H,10-13,15H2,1-3H3,(H,30,34);2-4H,1H3,(H,16,17)
InChIKeyFQZFBFQOWZVQQV-UHFFFAOYSA-N
XLogP8.39
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.82
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid (CID 158115752) is N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid is CN(C)C1(Cc2ccccc2F)CCC(NC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1.Cn1nc(-c2ccc(C(=O)O)s2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is FQZFBFQOWZVQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4OS.C10H7F3N2O2S/c1-32(2)24(15-16-6-4-5-7-18(16)26)12-10-17(11-13-24)30-23(34)21-9-8-20(35-21)19-14-22(25(27,28)29)33(3)31-19;1-15-8(10(11,12)13)4-5(14-15)6-2-3-7(18-6)9(16)17/h4-9,14,17H,10-13,15H2,1-3H3,(H,30,34);2-4H,1H3,(H,16,17).
What are the key properties of N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 784.82 g/mol, XLogP of 8.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 158115752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).