N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide

C26H28ClF3IN3O — CID 162557909

IUPACN-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide
SMILESCCC1=C(C(F)(F)F)I=CC(C(CNC(=O)c2cccc3nc(Cl)ccc23)N2CCCCCC2)=C1
InChIInChI=1S/C26H28ClF3IN3O/c1-2-17-14-18(15-31-24(17)26(28,29)30)22(34-12-5-3-4-6-13-34)16-32-25(35)20-8-7-9-21-19(20)10-11-23(27)33-21/h7-11,14-15,22H,2-6,12-13,16H2,1H3,(H,32,35)
InChIKeyWCGPAANNIFNFSQ-UHFFFAOYSA-N
MW617.88 g/mol
LogP6.80
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide

N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide (PubChem CID 162557909) has the molecular formula C26H28ClF3IN3O and a molecular weight of 617.88 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide
PubChem CID162557909
Molecular FormulaC26H28ClF3IN3O
Molecular Weight617.88 g/mol
Exact Mass617.09
IUPAC NameN-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide
SMILESCCC1=C(C(F)(F)F)I=CC(C(CNC(=O)c2cccc3nc(Cl)ccc23)N2CCCCCC2)=C1
InChIInChI=1S/C26H28ClF3IN3O/c1-2-17-14-18(15-31-24(17)26(28,29)30)22(34-12-5-3-4-6-13-34)16-32-25(35)20-8-7-9-21-19(20)10-11-23(27)33-21/h7-11,14-15,22H,2-6,12-13,16H2,1H3,(H,32,35)
InChIKeyWCGPAANNIFNFSQ-UHFFFAOYSA-N
XLogP6.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.88
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide
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N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-chlorobenzamide
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N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
CID 159795838

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide (CID 162557909) is N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide is CCC1=C(C(F)(F)F)I=CC(C(CNC(=O)c2cccc3nc(Cl)ccc23)N2CCCCCC2)=C1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide?
The InChIKey is WCGPAANNIFNFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3IN3O/c1-2-17-14-18(15-31-24(17)26(28,29)30)22(34-12-5-3-4-6-13-34)16-32-25(35)20-8-7-9-21-19(20)10-11-23(27)33-21/h7-11,14-15,22H,2-6,12-13,16H2,1H3,(H,32,35).
What are the key properties of N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide?
N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide has a molecular weight of 617.88 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide is sourced from PubChem (CID 162557909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).