6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide

C19H22ClF2N3O2 — CID 118566608

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCCO)ccc12
InChIInChI=1S/C19H22ClF2N3O2/c20-14-2-3-15-13(1-4-16(25-15)23-9-10-26)17(14)18(27)24-11-12-5-7-19(21,22)8-6-12/h1-4,12,26H,5-11H2,(H,23,25)(H,24,27)
InChIKeyLKOLPIPFWSTMAO-UHFFFAOYSA-N
MW397.85 g/mol
LogP3.85
Rot. Bonds6

About 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide (PubChem CID 118566608) has the molecular formula C19H22ClF2N3O2 and a molecular weight of 397.85 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide
PubChem CID118566608
Molecular FormulaC19H22ClF2N3O2
Molecular Weight397.85 g/mol
Exact Mass397.14
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCCO)ccc12
InChIInChI=1S/C19H22ClF2N3O2/c20-14-2-3-15-13(1-4-16(25-15)23-9-10-26)17(14)18(27)24-11-12-5-7-19(21,22)8-6-12/h1-4,12,26H,5-11H2,(H,23,25)(H,24,27)
InChIKeyLKOLPIPFWSTMAO-UHFFFAOYSA-N
XLogP3.85
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide (CID 118566608) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCCO)ccc12.
What is the InChIKey of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide?
The InChIKey is LKOLPIPFWSTMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N3O2/c20-14-2-3-15-13(1-4-16(25-15)23-9-10-26)17(14)18(27)24-11-12-5-7-19(21,22)8-6-12/h1-4,12,26H,5-11H2,(H,23,25)(H,24,27).
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide has a molecular weight of 397.85 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-hydroxyethylamino)quinoline-5-carboxamide is sourced from PubChem (CID 118566608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).