4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide

C28H22F4N4O3 — CID 126562020

IUPAC4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCC1=C(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)C(C(F)(F)F)=CCCC1Cc1ccc(C#N)cc1O
InChIInChI=1S/C28H22F4N4O3/c1-14-16(10-17-6-5-15(13-33)9-24(17)37)3-2-4-21(28(30,31)32)25(14)36-27(39)20-12-23(26(34)38)35-22-11-18(29)7-8-19(20)22/h4-9,11-12,16,37H,2-3,10H2,1H3,(H2,34,38)(H,36,39)
InChIKeyDTZTVYCNIREYHE-UHFFFAOYSA-N
MW538.50 g/mol
LogP5.20
Rot. Bonds5

About 4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide

4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 126562020) has the molecular formula C28H22F4N4O3 and a molecular weight of 538.50 g/mol. Its IUPAC name is 4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID126562020
Molecular FormulaC28H22F4N4O3
Molecular Weight538.50 g/mol
Exact Mass538.16
IUPAC Name4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCC1=C(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)C(C(F)(F)F)=CCCC1Cc1ccc(C#N)cc1O
InChIInChI=1S/C28H22F4N4O3/c1-14-16(10-17-6-5-15(13-33)9-24(17)37)3-2-4-21(28(30,31)32)25(14)36-27(39)20-12-23(26(34)38)35-22-11-18(29)7-8-19(20)22/h4-9,11-12,16,37H,2-3,10H2,1H3,(H2,34,38)(H,36,39)
InChIKeyDTZTVYCNIREYHE-UHFFFAOYSA-N
XLogP5.20
TPSA129.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 126562020) is 4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide is CC1=C(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)C(C(F)(F)F)=CCCC1Cc1ccc(C#N)cc1O.
What is the InChIKey of 4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is DTZTVYCNIREYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O3/c1-14-16(10-17-6-5-15(13-33)9-24(17)37)3-2-4-21(28(30,31)32)25(14)36-27(39)20-12-23(26(34)38)35-22-11-18(29)7-8-19(20)22/h4-9,11-12,16,37H,2-3,10H2,1H3,(H2,34,38)(H,36,39).
What are the key properties of 4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide?
4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 538.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[(4-cyano-2-hydroxyphenyl)methyl]-2-methyl-7-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 126562020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).