2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C40H43F3N6O5 — CID 175675545

IUPAC2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1cccc(N2CCN(C3=Nc4c(cccc4N4CCN(c5cccc(OC)c5)CC4)C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChIInChI=1S/C40H43F3N6O5/c1-52-30-9-4-7-28(24-30)45-15-19-47(20-16-45)33-12-6-11-32-34(26-37(50)51)49(35-23-27(40(41,42)43)13-14-36(35)54-3)39(44-38(32)33)48-21-17-46(18-22-48)29-8-5-10-31(25-29)53-2/h4-14,23-25,34H,15-22,26H2,1-3H3,(H,50,51)
InChIKeyVRTYWORGFNPWIN-UHFFFAOYSA-N
MW744.82 g/mol
LogP6.90
Rot. Bonds9

About 2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 175675545) has the molecular formula C40H43F3N6O5 and a molecular weight of 744.82 g/mol. Its IUPAC name is 2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID175675545
Molecular FormulaC40H43F3N6O5
Molecular Weight744.82 g/mol
Exact Mass744.32
IUPAC Name2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1cccc(N2CCN(C3=Nc4c(cccc4N4CCN(c5cccc(OC)c5)CC4)C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChIInChI=1S/C40H43F3N6O5/c1-52-30-9-4-7-28(24-30)45-15-19-47(20-16-45)33-12-6-11-32-34(26-37(50)51)49(35-23-27(40(41,42)43)13-14-36(35)54-3)39(44-38(32)33)48-21-17-46(18-22-48)29-8-5-10-31(25-29)53-2/h4-14,23-25,34H,15-22,26H2,1-3H3,(H,50,51)
InChIKeyVRTYWORGFNPWIN-UHFFFAOYSA-N
XLogP6.90
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.82
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 175675545) is 2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is COc1cccc(N2CCN(C3=Nc4c(cccc4N4CCN(c5cccc(OC)c5)CC4)C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1.
What is the InChIKey of 2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is VRTYWORGFNPWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N6O5/c1-52-30-9-4-7-28(24-30)45-15-19-47(20-16-45)33-12-6-11-32-34(26-37(50)51)49(35-23-27(40(41,42)43)13-14-36(35)54-3)39(44-38(32)33)48-21-17-46(18-22-48)29-8-5-10-31(25-29)53-2/h4-14,23-25,34H,15-22,26H2,1-3H3,(H,50,51).
What are the key properties of 2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 744.82 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 175675545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).