N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C25H36F3N3O3S — CID 15952722

IUPACN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(C(F)(F)F)nc(N(C)C)c1C(=O)NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C25H36F3N3O3S/c1-16-12-20(25(26,27)28)30-22(31(2)3)21(16)23(32)29-15-24(13-17-4-5-17)10-8-19(9-11-24)35(33,34)14-18-6-7-18/h12,17-19H,4-11,13-15H2,1-3H3,(H,29,32)
InChIKeyMKISAMWLHNCVHQ-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.76
Rot. Bonds9

About N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 15952722) has the molecular formula C25H36F3N3O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID15952722
Molecular FormulaC25H36F3N3O3S
Molecular Weight515.64 g/mol
Exact Mass515.24
IUPAC NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(C(F)(F)F)nc(N(C)C)c1C(=O)NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C25H36F3N3O3S/c1-16-12-20(25(26,27)28)30-22(31(2)3)21(16)23(32)29-15-24(13-17-4-5-17)10-8-19(9-11-24)35(33,34)14-18-6-7-18/h12,17-19H,4-11,13-15H2,1-3H3,(H,29,32)
InChIKeyMKISAMWLHNCVHQ-UHFFFAOYSA-N
XLogP4.76
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 15952722) is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1cc(C(F)(F)F)nc(N(C)C)c1C(=O)NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1.
What is the InChIKey of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MKISAMWLHNCVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N3O3S/c1-16-12-20(25(26,27)28)30-22(31(2)3)21(16)23(32)29-15-24(13-17-4-5-17)10-8-19(9-11-24)35(33,34)14-18-6-7-18/h12,17-19H,4-11,13-15H2,1-3H3,(H,29,32).
What are the key properties of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 15952722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).