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

C22H28ClF3N2O3S — CID 15952421

IUPAC6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C22H28ClF3N2O3S/c23-18-6-5-17(19(28-18)22(24,25)26)20(29)27-13-21(11-14-1-2-14)9-7-16(8-10-21)32(30,31)12-15-3-4-15/h5-6,14-16H,1-4,7-13H2,(H,27,29)
InChIKeyYJVULMCPJVQKJF-UHFFFAOYSA-N
MW492.99 g/mol
LogP5.04
Rot. Bonds8

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

6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 15952421) has the molecular formula C22H28ClF3N2O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is 6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID15952421
Molecular FormulaC22H28ClF3N2O3S
Molecular Weight492.99 g/mol
Exact Mass492.15
IUPAC Name6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C22H28ClF3N2O3S/c23-18-6-5-17(19(28-18)22(24,25)26)20(29)27-13-21(11-14-1-2-14)9-7-16(8-10-21)32(30,31)12-15-3-4-15/h5-6,14-16H,1-4,7-13H2,(H,27,29)
InChIKeyYJVULMCPJVQKJF-UHFFFAOYSA-N
XLogP5.04
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 15952421) is 6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide is O=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1ccc(Cl)nc1C(F)(F)F.
What is the InChIKey of 6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is YJVULMCPJVQKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3N2O3S/c23-18-6-5-17(19(28-18)22(24,25)26)20(29)27-13-21(11-14-1-2-14)9-7-16(8-10-21)32(30,31)12-15-3-4-15/h5-6,14-16H,1-4,7-13H2,(H,27,29).
What are the key properties of 6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 492.99 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 15952421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).