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

C24H24F5N5O2 — CID 58228389

IUPACN-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide
SMILESCCOc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)cccc2n1
InChIInChI=1S/C24H24F5N5O2/c1-2-36-20-7-6-16-17(4-3-5-18(16)33-20)21(35)30-14-19(34-10-8-23(25,26)9-11-34)15-12-31-22(32-13-15)24(27,28)29/h3-7,12-13,19H,2,8-11,14H2,1H3,(H,30,35)
InChIKeyJCFVLBXQUVCAQV-UHFFFAOYSA-N
MW509.48 g/mol
LogP4.64
Rot. Bonds7

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

N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide (PubChem CID 58228389) has the molecular formula C24H24F5N5O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide
PubChem CID58228389
Molecular FormulaC24H24F5N5O2
Molecular Weight509.48 g/mol
Exact Mass509.19
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide
SMILESCCOc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)cccc2n1
InChIInChI=1S/C24H24F5N5O2/c1-2-36-20-7-6-16-17(4-3-5-18(16)33-20)21(35)30-14-19(34-10-8-23(25,26)9-11-34)15-12-31-22(32-13-15)24(27,28)29/h3-7,12-13,19H,2,8-11,14H2,1H3,(H,30,35)
InChIKeyJCFVLBXQUVCAQV-UHFFFAOYSA-N
XLogP4.64
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide (CID 58228389) is N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide is CCOc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)cccc2n1.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide?
The InChIKey is JCFVLBXQUVCAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N5O2/c1-2-36-20-7-6-16-17(4-3-5-18(16)33-20)21(35)30-14-19(34-10-8-23(25,26)9-11-34)15-12-31-22(32-13-15)24(27,28)29/h3-7,12-13,19H,2,8-11,14H2,1H3,(H,30,35).
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide?
N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide has a molecular weight of 509.48 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-ethoxyquinoline-5-carboxamide is sourced from PubChem (CID 58228389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).