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

C26H37F3N2O4S — CID 140511816

IUPACN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)OCc1nc(C(F)(F)F)ccc1C(=O)NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C26H37F3N2O4S/c1-17(2)35-14-22-21(7-8-23(31-22)26(27,28)29)24(32)30-16-25(13-18-3-4-18)11-9-20(10-12-25)36(33,34)15-19-5-6-19/h7-8,17-20H,3-6,9-16H2,1-2H3,(H,30,32)
InChIKeyNNBXVNILNOSEJA-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.31
Rot. Bonds11

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

N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 140511816) has the molecular formula C26H37F3N2O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID140511816
Molecular FormulaC26H37F3N2O4S
Molecular Weight530.65 g/mol
Exact Mass530.24
IUPAC NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)OCc1nc(C(F)(F)F)ccc1C(=O)NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C26H37F3N2O4S/c1-17(2)35-14-22-21(7-8-23(31-22)26(27,28)29)24(32)30-16-25(13-18-3-4-18)11-9-20(10-12-25)36(33,34)15-19-5-6-19/h7-8,17-20H,3-6,9-16H2,1-2H3,(H,30,32)
InChIKeyNNBXVNILNOSEJA-UHFFFAOYSA-N
XLogP5.31
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.31
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-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 140511816) is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CC(C)OCc1nc(C(F)(F)F)ccc1C(=O)NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1.
What is the InChIKey of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is NNBXVNILNOSEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N2O4S/c1-17(2)35-14-22-21(7-8-23(31-22)26(27,28)29)24(32)30-16-25(13-18-3-4-18)11-9-20(10-12-25)36(33,34)15-19-5-6-19/h7-8,17-20H,3-6,9-16H2,1-2H3,(H,30,32).
What are the key properties of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 5.31, 11 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-(propan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 140511816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).