6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide

C21H25ClF2N2O2 — CID 129247343

IUPAC6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
SMILESCC(F)(F)c1cc2ncc(C(=O)NC3CCC(C(C)(C)O)CC3)cc2cc1Cl
InChIInChI=1S/C21H25ClF2N2O2/c1-20(2,28)14-4-6-15(7-5-14)26-19(27)13-8-12-9-17(22)16(21(3,23)24)10-18(12)25-11-13/h8-11,14-15,28H,4-7H2,1-3H3,(H,26,27)
InChIKeyDKSMFLTYMRINNK-UHFFFAOYSA-N
MW410.89 g/mol
LogP5.06
Rot. Bonds4

About 6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide

6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide (PubChem CID 129247343) has the molecular formula C21H25ClF2N2O2 and a molecular weight of 410.89 g/mol. Its IUPAC name is 6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
PubChem CID129247343
Molecular FormulaC21H25ClF2N2O2
Molecular Weight410.89 g/mol
Exact Mass410.16
IUPAC Name6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
SMILESCC(F)(F)c1cc2ncc(C(=O)NC3CCC(C(C)(C)O)CC3)cc2cc1Cl
InChIInChI=1S/C21H25ClF2N2O2/c1-20(2,28)14-4-6-15(7-5-14)26-19(27)13-8-12-9-17(22)16(21(3,23)24)10-18(12)25-11-13/h8-11,14-15,28H,4-7H2,1-3H3,(H,26,27)
InChIKeyDKSMFLTYMRINNK-UHFFFAOYSA-N
XLogP5.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.89
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide?
The IUPAC name of 6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide (CID 129247343) is 6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide?
The canonical SMILES for 6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide is CC(F)(F)c1cc2ncc(C(=O)NC3CCC(C(C)(C)O)CC3)cc2cc1Cl.
What is the InChIKey of 6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide?
The InChIKey is DKSMFLTYMRINNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N2O2/c1-20(2,28)14-4-6-15(7-5-14)26-19(27)13-8-12-9-17(22)16(21(3,23)24)10-18(12)25-11-13/h8-11,14-15,28H,4-7H2,1-3H3,(H,26,27).
What are the key properties of 6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide?
6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide has a molecular weight of 410.89 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(1,1-difluoroethyl)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide is sourced from PubChem (CID 129247343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).