4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C30H30F3N5O4 — CID 91576976

IUPAC4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5ccc(C(F)(F)F)cc5)CC4)c(C)c3)c2cc1OC
InChIInChI=1S/C30H30F3N5O4/c1-18-14-21(36-28-23-15-26(40-2)27(41-3)16-24(23)34-17-35-28)8-9-25(18)42-22-10-12-38(13-11-22)29(39)37-20-6-4-19(5-7-20)30(31,32)33/h4-9,14-17,22H,10-13H2,1-3H3,(H,37,39)(H,34,35,36)
InChIKeyBFQIKBBYFNJFFZ-UHFFFAOYSA-N
MW581.60 g/mol
LogP6.79
Rot. Bonds7

About 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 91576976) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID91576976
Molecular FormulaC30H30F3N5O4
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Name4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5ccc(C(F)(F)F)cc5)CC4)c(C)c3)c2cc1OC
InChIInChI=1S/C30H30F3N5O4/c1-18-14-21(36-28-23-15-26(40-2)27(41-3)16-24(23)34-17-35-28)8-9-25(18)42-22-10-12-38(13-11-22)29(39)37-20-6-4-19(5-7-20)30(31,32)33/h4-9,14-17,22H,10-13H2,1-3H3,(H,37,39)(H,34,35,36)
InChIKeyBFQIKBBYFNJFFZ-UHFFFAOYSA-N
XLogP6.79
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide with MolForge

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Related Compounds

cyclopentyl-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]methanone
CID 11306395
N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
CID 91605752
6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 157251184
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 58770728
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 158022190
1-[4-[4-(4-fluoro-3-methoxyanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-2-hydroxypropan-1-one
CID 143016050
N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide
CID 69056988
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
N-(2,6-difluorophenyl)-4-[2-methyl-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]piperidine-1-carboxamide
CID 90988220
N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
CID 69053722

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 91576976) is 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is COc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5ccc(C(F)(F)F)cc5)CC4)c(C)c3)c2cc1OC.
What is the InChIKey of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is BFQIKBBYFNJFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c1-18-14-21(36-28-23-15-26(40-2)27(41-3)16-24(23)34-17-35-28)8-9-25(18)42-22-10-12-38(13-11-22)29(39)37-20-6-4-19(5-7-20)30(31,32)33/h4-9,14-17,22H,10-13H2,1-3H3,(H,37,39)(H,34,35,36).
What are the key properties of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 581.60 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 91576976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).