(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one

C34H28Cl2F3N5O3 — CID 155113313

IUPAC(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESC[C@@H]1CC2=C(CC1C(=O)C3=CC(=C(C=C3)Cl)Cl)N=C(N(C2=O)C4=CC=C(C=C4)N5C=CC=N5)NC(C)C6=CC=C(C=C6)OC(F)(F)F
InChIInChI=1S/C34H28Cl2F3N5O3/c1-19-16-27-30(18-26(19)31(45)22-6-13-28(35)29(36)17-22)42-33(41-20(2)21-4-11-25(12-5-21)47-34(37,38)39)44(32(27)46)24-9-7-23(8-10-24)43-15-3-14-40-43/h3-15,17,19-20,26H,16,18H2,1-2H3,(H,41,42)/t19-,20?,26?/m1/s1
InChIKeyRCPWNPKHGMKHAN-GEUIHZRBSA-N
MW682.50 g/mol
LogP7.60
Rot. Bonds8

About (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one

(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 155113313) has the molecular formula C34H28Cl2F3N5O3 and a molecular weight of 682.50 g/mol. Its IUPAC name is (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID155113313
Molecular FormulaC34H28Cl2F3N5O3
Molecular Weight682.50 g/mol
Exact Mass681.15
IUPAC Name(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESC[C@@H]1CC2=C(CC1C(=O)C3=CC(=C(C=C3)Cl)Cl)N=C(N(C2=O)C4=CC=C(C=C4)N5C=CC=N5)NC(C)C6=CC=C(C=C6)OC(F)(F)F
InChIInChI=1S/C34H28Cl2F3N5O3/c1-19-16-27-30(18-26(19)31(45)22-6-13-28(35)29(36)17-22)42-33(41-20(2)21-4-11-25(12-5-21)47-34(37,38)39)44(32(27)46)24-9-7-23(8-10-24)43-15-3-14-40-43/h3-15,17,19-20,26H,16,18H2,1-2H3,(H,41,42)/t19-,20?,26?/m1/s1
InChIKeyRCPWNPKHGMKHAN-GEUIHZRBSA-N
XLogP7.60
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity1220

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.50
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one with MolForge

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Related Compounds

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CID 155113345
CID 155113345
CID 155113373
CID 155113373
CID 158771465
CID 158771465
CID 159309322
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CID 167416371
CID 167416371
CID 167416319
CID 167416319
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CID 167416507

Frequently Asked Questions

What is the IUPAC name of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one (CID 155113313) is (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one is C[C@@H]1CC2=C(CC1C(=O)C3=CC(=C(C=C3)Cl)Cl)N=C(N(C2=O)C4=CC=C(C=C4)N5C=CC=N5)NC(C)C6=CC=C(C=C6)OC(F)(F)F.
What is the InChIKey of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is RCPWNPKHGMKHAN-GEUIHZRBSA-N. The full InChI is InChI=1S/C34H28Cl2F3N5O3/c1-19-16-27-30(18-26(19)31(45)22-6-13-28(35)29(36)17-22)42-33(41-20(2)21-4-11-25(12-5-21)47-34(37,38)39)44(32(27)46)24-9-7-23(8-10-24)43-15-3-14-40-43/h3-15,17,19-20,26H,16,18H2,1-2H3,(H,41,42)/t19-,20?,26?/m1/s1.
What are the key properties of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one?
(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 682.50 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 155113313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).