N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide

C23H20F4N6O3 — CID 118870258

IUPACN-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide
SMILESCc1cc(OCc2c(F)cccc2F)cc2c(C(=O)NC(C)(CO)c3nnn(C(F)F)n3)ccnc12
InChIInChI=1S/C23H20F4N6O3/c1-12-8-13(36-10-16-17(24)4-3-5-18(16)25)9-15-14(6-7-28-19(12)15)20(35)29-23(2,11-34)21-30-32-33(31-21)22(26)27/h3-9,22,34H,10-11H2,1-2H3,(H,29,35)
InChIKeyBQMWVEFYNHFYCL-UHFFFAOYSA-N
MW504.44 g/mol
LogP3.42
Rot. Bonds8

About N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide

N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide (PubChem CID 118870258) has the molecular formula C23H20F4N6O3 and a molecular weight of 504.44 g/mol. Its IUPAC name is N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide
PubChem CID118870258
Molecular FormulaC23H20F4N6O3
Molecular Weight504.44 g/mol
Exact Mass504.15
IUPAC NameN-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide
SMILESCc1cc(OCc2c(F)cccc2F)cc2c(C(=O)NC(C)(CO)c3nnn(C(F)F)n3)ccnc12
InChIInChI=1S/C23H20F4N6O3/c1-12-8-13(36-10-16-17(24)4-3-5-18(16)25)9-15-14(6-7-28-19(12)15)20(35)29-23(2,11-34)21-30-32-33(31-21)22(26)27/h3-9,22,34H,10-11H2,1-2H3,(H,29,35)
InChIKeyBQMWVEFYNHFYCL-UHFFFAOYSA-N
XLogP3.42
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide?
The IUPAC name of N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide (CID 118870258) is N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide?
The canonical SMILES for N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide is Cc1cc(OCc2c(F)cccc2F)cc2c(C(=O)NC(C)(CO)c3nnn(C(F)F)n3)ccnc12.
What is the InChIKey of N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide?
The InChIKey is BQMWVEFYNHFYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O3/c1-12-8-13(36-10-16-17(24)4-3-5-18(16)25)9-15-14(6-7-28-19(12)15)20(35)29-23(2,11-34)21-30-32-33(31-21)22(26)27/h3-9,22,34H,10-11H2,1-2H3,(H,29,35).
What are the key properties of N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide?
N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide has a molecular weight of 504.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(difluoromethyl)tetrazol-5-yl]-1-hydroxypropan-2-yl]-6-[(2,6-difluorophenyl)methoxy]-8-methylquinoline-4-carboxamide is sourced from PubChem (CID 118870258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).