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

C25H36F3N3O4S — CID 15952627

IUPACN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1nc(C(F)(F)F)cc(N(C)C)c1C(=O)NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C25H36F3N3O4S/c1-31(2)19-12-20(25(26,27)28)30-23(35-3)21(19)22(32)29-15-24(13-16-4-5-16)10-8-18(9-11-24)36(33,34)14-17-6-7-17/h12,16-18H,4-11,13-15H2,1-3H3,(H,29,32)
InChIKeyVDMSAFBWQQBYPW-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.46
Rot. Bonds10

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

N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 15952627) has the molecular formula C25H36F3N3O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID15952627
Molecular FormulaC25H36F3N3O4S
Molecular Weight531.64 g/mol
Exact Mass531.24
IUPAC NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1nc(C(F)(F)F)cc(N(C)C)c1C(=O)NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C25H36F3N3O4S/c1-31(2)19-12-20(25(26,27)28)30-23(35-3)21(19)22(32)29-15-24(13-16-4-5-16)10-8-18(9-11-24)36(33,34)14-17-6-7-17/h12,16-18H,4-11,13-15H2,1-3H3,(H,29,32)
InChIKeyVDMSAFBWQQBYPW-UHFFFAOYSA-N
XLogP4.46
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide (CID 15952627) is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide is COc1nc(C(F)(F)F)cc(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]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is VDMSAFBWQQBYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N3O4S/c1-31(2)19-12-20(25(26,27)28)30-23(35-3)21(19)22(32)29-15-24(13-16-4-5-16)10-8-18(9-11-24)36(33,34)14-17-6-7-17/h12,16-18H,4-11,13-15H2,1-3H3,(H,29,32).
What are the key properties of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-4-(dimethylamino)-2-methoxy-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 15952627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).