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

C23H31F3N2O5S3 — CID 69191454

IUPACN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCSc1nc(C(F)(F)F)ccc1C(=O)NS(=O)(=O)CC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C23H31F3N2O5S3/c1-34-21-18(6-7-19(27-21)23(24,25)26)20(29)28-36(32,33)14-22(12-15-2-3-15)10-8-17(9-11-22)35(30,31)13-16-4-5-16/h6-7,15-17H,2-5,8-14H2,1H3,(H,28,29)
InChIKeyRSFBGFZQDXMNKT-UHFFFAOYSA-N
MW568.71 g/mol
LogP4.44
Rot. Bonds10

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

N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 69191454) has the molecular formula C23H31F3N2O5S3 and a molecular weight of 568.71 g/mol. Its IUPAC name is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID69191454
Molecular FormulaC23H31F3N2O5S3
Molecular Weight568.71 g/mol
Exact Mass568.13
IUPAC NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCSc1nc(C(F)(F)F)ccc1C(=O)NS(=O)(=O)CC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C23H31F3N2O5S3/c1-34-21-18(6-7-19(27-21)23(24,25)26)20(29)28-36(32,33)14-22(12-15-2-3-15)10-8-17(9-11-22)35(30,31)13-16-4-5-16/h6-7,15-17H,2-5,8-14H2,1H3,(H,28,29)
InChIKeyRSFBGFZQDXMNKT-UHFFFAOYSA-N
XLogP4.44
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 69191454) is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide is CSc1nc(C(F)(F)F)ccc1C(=O)NS(=O)(=O)CC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1.
What is the InChIKey of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is RSFBGFZQDXMNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O5S3/c1-34-21-18(6-7-19(27-21)23(24,25)26)20(29)28-36(32,33)14-22(12-15-2-3-15)10-8-17(9-11-22)35(30,31)13-16-4-5-16/h6-7,15-17H,2-5,8-14H2,1H3,(H,28,29).
What are the key properties of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 568.71 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methylsulfonyl]-2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 69191454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).