4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide

C18H18ClF5N2O — CID 121393275

IUPAC4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(CC(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C18H18ClF5N2O/c19-13-2-1-3-14-15(13)12(9-26(14)10-18(22,23)24)16(27)25-8-11-4-6-17(20,21)7-5-11/h1-3,9,11H,4-8,10H2,(H,25,27)
InChIKeyINLBEFOLKKUJOC-UHFFFAOYSA-N
MW408.80 g/mol
LogP5.41
Rot. Bonds4

About 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide

4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide (PubChem CID 121393275) has the molecular formula C18H18ClF5N2O and a molecular weight of 408.80 g/mol. Its IUPAC name is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide
PubChem CID121393275
Molecular FormulaC18H18ClF5N2O
Molecular Weight408.80 g/mol
Exact Mass408.10
IUPAC Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(CC(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C18H18ClF5N2O/c19-13-2-1-3-14-15(13)12(9-26(14)10-18(22,23)24)16(27)25-8-11-4-6-17(20,21)7-5-11/h1-3,9,11H,4-8,10H2,(H,25,27)
InChIKeyINLBEFOLKKUJOC-UHFFFAOYSA-N
XLogP5.41
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.80
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide (CID 121393275) is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1cn(CC(F)(F)F)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
The InChIKey is INLBEFOLKKUJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF5N2O/c19-13-2-1-3-14-15(13)12(9-26(14)10-18(22,23)24)16(27)25-8-11-4-6-17(20,21)7-5-11/h1-3,9,11H,4-8,10H2,(H,25,27).
What are the key properties of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide has a molecular weight of 408.80 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide is sourced from PubChem (CID 121393275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).