6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide

C23H21ClF5N5O2 — CID 58227865

IUPAC6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide
SMILESCOc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C23H21ClF5N5O2/c1-36-18-5-2-14-16(33-18)4-3-15(24)19(14)20(35)30-12-17(34-8-6-22(25,26)7-9-34)13-10-31-21(32-11-13)23(27,28)29/h2-5,10-11,17H,6-9,12H2,1H3,(H,30,35)
InChIKeyHAAJFSQMGOMOSF-UHFFFAOYSA-N
MW529.90 g/mol
LogP4.91
Rot. Bonds6

About 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide (PubChem CID 58227865) has the molecular formula C23H21ClF5N5O2 and a molecular weight of 529.90 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide
PubChem CID58227865
Molecular FormulaC23H21ClF5N5O2
Molecular Weight529.90 g/mol
Exact Mass529.13
IUPAC Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide
SMILESCOc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C23H21ClF5N5O2/c1-36-18-5-2-14-16(33-18)4-3-15(24)19(14)20(35)30-12-17(34-8-6-22(25,26)7-9-34)13-10-31-21(32-11-13)23(27,28)29/h2-5,10-11,17H,6-9,12H2,1H3,(H,30,35)
InChIKeyHAAJFSQMGOMOSF-UHFFFAOYSA-N
XLogP4.91
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.90
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide (CID 58227865) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide is COc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)c(Cl)ccc2n1.
What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide?
The InChIKey is HAAJFSQMGOMOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF5N5O2/c1-36-18-5-2-14-16(33-18)4-3-15(24)19(14)20(35)30-12-17(34-8-6-22(25,26)7-9-34)13-10-31-21(32-11-13)23(27,28)29/h2-5,10-11,17H,6-9,12H2,1H3,(H,30,35).
What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide?
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide has a molecular weight of 529.90 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-methoxyquinoline-5-carboxamide is sourced from PubChem (CID 58227865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).