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

C25H25ClF5N5O2 — CID 58227886

IUPAC6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-propan-2-yloxyquinoline-5-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C25H25ClF5N5O2/c1-14(2)38-20-6-3-16-18(35-20)5-4-17(26)21(16)22(37)32-13-19(36-9-7-24(27,28)8-10-36)15-11-33-23(34-12-15)25(29,30)31/h3-6,11-12,14,19H,7-10,13H2,1-2H3,(H,32,37)
InChIKeyVXIQJAVNOGFKFC-UHFFFAOYSA-N
MW557.95 g/mol
LogP5.69
Rot. Bonds7

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

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-propan-2-yloxyquinoline-5-carboxamide (PubChem CID 58227886) has the molecular formula C25H25ClF5N5O2 and a molecular weight of 557.95 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-propan-2-yloxyquinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-propan-2-yloxyquinoline-5-carboxamide
PubChem CID58227886
Molecular FormulaC25H25ClF5N5O2
Molecular Weight557.95 g/mol
Exact Mass557.16
IUPAC Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-propan-2-yloxyquinoline-5-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C25H25ClF5N5O2/c1-14(2)38-20-6-3-16-18(35-20)5-4-17(26)21(16)22(37)32-13-19(36-9-7-24(27,28)8-10-36)15-11-33-23(34-12-15)25(29,30)31/h3-6,11-12,14,19H,7-10,13H2,1-2H3,(H,32,37)
InChIKeyVXIQJAVNOGFKFC-UHFFFAOYSA-N
XLogP5.69
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.95
LogP ≤ 55.69
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-propan-2-yloxyquinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-propan-2-yloxyquinoline-5-carboxamide (CID 58227886) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-propan-2-yloxyquinoline-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-propan-2-yloxyquinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-propan-2-yloxyquinoline-5-carboxamide is CC(C)Oc1ccc2c(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-propan-2-yloxyquinoline-5-carboxamide?
The InChIKey is VXIQJAVNOGFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF5N5O2/c1-14(2)38-20-6-3-16-18(35-20)5-4-17(26)21(16)22(37)32-13-19(36-9-7-24(27,28)8-10-36)15-11-33-23(34-12-15)25(29,30)31/h3-6,11-12,14,19H,7-10,13H2,1-2H3,(H,32,37).
What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-propan-2-yloxyquinoline-5-carboxamide?
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-propan-2-yloxyquinoline-5-carboxamide has a molecular weight of 557.95 g/mol, XLogP of 5.69, 7 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-propan-2-yloxyquinoline-5-carboxamide is sourced from PubChem (CID 58227886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).