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

C19H20ClF5N2O — CID 121393335

IUPAC4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(CCC(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C19H20ClF5N2O/c20-14-2-1-3-15-16(14)13(11-27(15)9-8-19(23,24)25)17(28)26-10-12-4-6-18(21,22)7-5-12/h1-3,11-12H,4-10H2,(H,26,28)
InChIKeyGGDYUQIVEMLAOC-UHFFFAOYSA-N
MW422.83 g/mol
LogP5.80
Rot. Bonds5

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

4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide (PubChem CID 121393335) has the molecular formula C19H20ClF5N2O and a molecular weight of 422.83 g/mol. Its IUPAC name is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide
PubChem CID121393335
Molecular FormulaC19H20ClF5N2O
Molecular Weight422.83 g/mol
Exact Mass422.12
IUPAC Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(CCC(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C19H20ClF5N2O/c20-14-2-1-3-15-16(14)13(11-27(15)9-8-19(23,24)25)17(28)26-10-12-4-6-18(21,22)7-5-12/h1-3,11-12H,4-10H2,(H,26,28)
InChIKeyGGDYUQIVEMLAOC-UHFFFAOYSA-N
XLogP5.80
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 55.80
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-(3,3,3-trifluoropropyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide (CID 121393335) is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1cn(CCC(F)(F)F)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide?
The InChIKey is GGDYUQIVEMLAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF5N2O/c20-14-2-1-3-15-16(14)13(11-27(15)9-8-19(23,24)25)17(28)26-10-12-4-6-18(21,22)7-5-12/h1-3,11-12H,4-10H2,(H,26,28).
What are the key properties of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide?
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(3,3,3-trifluoropropyl)indole-3-carboxamide has a molecular weight of 422.83 g/mol, XLogP of 5.80, 5 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-(3,3,3-trifluoropropyl)indole-3-carboxamide is sourced from PubChem (CID 121393335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).