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

C25H28F4N4OS — CID 66651272

IUPACN-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
SMILESCN(C)C1(Cc2cccc(F)c2)CCC(NC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1
InChIInChI=1S/C25H28F4N4OS/c1-32(2)24(15-16-5-4-6-17(26)13-16)11-9-18(10-12-24)30-23(34)21-8-7-20(35-21)19-14-22(25(27,28)29)33(3)31-19/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,30,34)
InChIKeyIXCOXSQTIDOQBM-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.52
Rot. Bonds6

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

N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 66651272) has the molecular formula C25H28F4N4OS and a molecular weight of 508.59 g/mol. Its IUPAC name is N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID66651272
Molecular FormulaC25H28F4N4OS
Molecular Weight508.59 g/mol
Exact Mass508.19
IUPAC NameN-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
SMILESCN(C)C1(Cc2cccc(F)c2)CCC(NC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1
InChIInChI=1S/C25H28F4N4OS/c1-32(2)24(15-16-5-4-6-17(26)13-16)11-9-18(10-12-24)30-23(34)21-8-7-20(35-21)19-14-22(25(27,28)29)33(3)31-19/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,30,34)
InChIKeyIXCOXSQTIDOQBM-UHFFFAOYSA-N
XLogP5.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide (CID 66651272) is N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide is CN(C)C1(Cc2cccc(F)c2)CCC(NC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1.
What is the InChIKey of N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is IXCOXSQTIDOQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4OS/c1-32(2)24(15-16-5-4-6-17(26)13-16)11-9-18(10-12-24)30-23(34)21-8-7-20(35-21)19-14-22(25(27,28)29)33(3)31-19/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,30,34).
What are the key properties of N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 66651272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).