(5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol

C23H21ClF5N3O2 — CID 91425355

IUPAC(5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1nc(N[C@@H]2c3ccc(Cl)c(O)c3C(C)(C)C[C@]2(O)C(F)(F)C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C23H21ClF5N3O2/c1-11-30-15-7-5-4-6-12(15)19(31-11)32-18-13-8-9-14(24)17(33)16(13)20(2,3)10-21(18,34)22(25,26)23(27,28)29/h4-9,18,33-34H,10H2,1-3H3,(H,30,31,32)/t18-,21-/m1/s1
InChIKeyJVBCJDKGHMYKCX-WIYYLYMNSA-N
MW501.88 g/mol
LogP6.06
Rot. Bonds3

About (5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol

(5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 91425355) has the molecular formula C23H21ClF5N3O2 and a molecular weight of 501.88 g/mol. Its IUPAC name is (5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name(5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID91425355
Molecular FormulaC23H21ClF5N3O2
Molecular Weight501.88 g/mol
Exact Mass501.12
IUPAC Name(5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1nc(N[C@@H]2c3ccc(Cl)c(O)c3C(C)(C)C[C@]2(O)C(F)(F)C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C23H21ClF5N3O2/c1-11-30-15-7-5-4-6-12(15)19(31-11)32-18-13-8-9-14(24)17(33)16(13)20(2,3)10-21(18,34)22(25,26)23(27,28)29/h4-9,18,33-34H,10H2,1-3H3,(H,30,31,32)/t18-,21-/m1/s1
InChIKeyJVBCJDKGHMYKCX-WIYYLYMNSA-N
XLogP6.06
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.88
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of (5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol (CID 91425355) is (5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for (5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for (5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol is Cc1nc(N[C@@H]2c3ccc(Cl)c(O)c3C(C)(C)C[C@]2(O)C(F)(F)C(F)(F)F)c2ccccc2n1.
What is the InChIKey of (5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is JVBCJDKGHMYKCX-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H21ClF5N3O2/c1-11-30-15-7-5-4-6-12(15)19(31-11)32-18-13-8-9-14(24)17(33)16(13)20(2,3)10-21(18,34)22(25,26)23(27,28)29/h4-9,18,33-34H,10H2,1-3H3,(H,30,31,32)/t18-,21-/m1/s1.
What are the key properties of (5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol?
(5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 501.88 g/mol, XLogP of 6.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-2-chloro-8,8-dimethyl-5-[(2-methylquinazolin-4-yl)amino]-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 91425355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).