(1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol

C22H18F5N3O — CID 69113174

IUPAC(1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
SMILESC/C=C1/C[C@](O)(C(F)(F)F)[C@H](Nc2cccc3nc(C)ncc23)c2ccc(F)c(F)c21
InChIInChI=1S/C22H18F5N3O/c1-3-12-9-21(31,22(25,26)27)20(13-7-8-15(23)19(24)18(12)13)30-17-6-4-5-16-14(17)10-28-11(2)29-16/h3-8,10,20,30-31H,9H2,1-2H3/b12-3-/t20-,21-/m1/s1
InChIKeyVTPDYBQPVMMMTR-GDJQOTFQSA-N
MW435.40 g/mol
LogP5.47
Rot. Bonds2

About (1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol

(1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol (PubChem CID 69113174) has the molecular formula C22H18F5N3O and a molecular weight of 435.40 g/mol. Its IUPAC name is (1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
PubChem CID69113174
Molecular FormulaC22H18F5N3O
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name(1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
SMILESC/C=C1/C[C@](O)(C(F)(F)F)[C@H](Nc2cccc3nc(C)ncc23)c2ccc(F)c(F)c21
InChIInChI=1S/C22H18F5N3O/c1-3-12-9-21(31,22(25,26)27)20(13-7-8-15(23)19(24)18(12)13)30-17-6-4-5-16-14(17)10-28-11(2)29-16/h3-8,10,20,30-31H,9H2,1-2H3/b12-3-/t20-,21-/m1/s1
InChIKeyVTPDYBQPVMMMTR-GDJQOTFQSA-N
XLogP5.47
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,8-difluoro-4,4-dimethyl-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68680394
(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 24781883
(5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 58973211
2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-5-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538486
3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 66968823
(5S,6R,8R)-3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 58973244
(1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol
CID 68679360
(5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 143538074
(1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68680215
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
CID 68680672
(5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87540338
(6R)-2-fluoro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-8-methyl-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 143538069

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The IUPAC name of (1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol (CID 69113174) is (1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol.
What is the SMILES notation for (1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The canonical SMILES for (1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol is C/C=C1/C[C@](O)(C(F)(F)F)[C@H](Nc2cccc3nc(C)ncc23)c2ccc(F)c(F)c21.
What is the InChIKey of (1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The InChIKey is VTPDYBQPVMMMTR-GDJQOTFQSA-N. The full InChI is InChI=1S/C22H18F5N3O/c1-3-12-9-21(31,22(25,26)27)20(13-7-8-15(23)19(24)18(12)13)30-17-6-4-5-16-14(17)10-28-11(2)29-16/h3-8,10,20,30-31H,9H2,1-2H3/b12-3-/t20-,21-/m1/s1.
What are the key properties of (1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
(1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol has a molecular weight of 435.40 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4Z)-4-ethylidene-5,6-difluoro-1-[(2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol is sourced from PubChem (CID 69113174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).