bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane

C48H50F10N8O2 — CID 158409372

IUPACbis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane
SMILESC.C.O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2ncccc12.O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2ncccc12
InChIInChI=1S/2C23H21F5N4O.2CH4/c2*24-22(25)8-11-32(12-9-22)19(15-6-7-20(30-13-15)23(26,27)28)14-31-21(33)17-3-1-5-18-16(17)4-2-10-29-18;;/h2*1-7,10,13,19H,8-9,11-12,14H2,(H,31,33);2*1H4
InChIKeyGZCKPSMGBUYWIF-UHFFFAOYSA-N
MW960.96 g/mol
LogP10.97
Rot. Bonds10

About bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane

bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane (PubChem CID 158409372) has the molecular formula C48H50F10N8O2 and a molecular weight of 960.96 g/mol. Its IUPAC name is bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane.

Molecular Properties

Compound Namebis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane
PubChem CID158409372
Molecular FormulaC48H50F10N8O2
Molecular Weight960.96 g/mol
Exact Mass960.39
IUPAC Namebis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane
SMILESC.C.O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2ncccc12.O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2ncccc12
InChIInChI=1S/2C23H21F5N4O.2CH4/c2*24-22(25)8-11-32(12-9-22)19(15-6-7-20(30-13-15)23(26,27)28)14-31-21(33)17-3-1-5-18-16(17)4-2-10-29-18;;/h2*1-7,10,13,19H,8-9,11-12,14H2,(H,31,33);2*1H4
InChIKeyGZCKPSMGBUYWIF-UHFFFAOYSA-N
XLogP10.97
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.96
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane?
The IUPAC name of bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane (CID 158409372) is bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane.
What is the SMILES notation for bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane?
The canonical SMILES for bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane is C.C.O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2ncccc12.O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2ncccc12.
What is the InChIKey of bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane?
The InChIKey is GZCKPSMGBUYWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21F5N4O.2CH4/c2*24-22(25)8-11-32(12-9-22)19(15-6-7-20(30-13-15)23(26,27)28)14-31-21(33)17-3-1-5-18-16(17)4-2-10-29-18;;/h2*1-7,10,13,19H,8-9,11-12,14H2,(H,31,33);2*1H4.
What are the key properties of bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane?
bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane has a molecular weight of 960.96 g/mol, XLogP of 10.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide);methane is sourced from PubChem (CID 158409372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).