3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C34H30F3N5O — CID 69418021

IUPAC3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(N3Cc4cc(C(F)(F)F)ccc4N=C3c3ccccc3)cc2)CC1
InChIInChI=1S/C34H30F3N5O/c35-34(36,37)26-12-15-29-25(20-26)22-41(32(38-29)24-6-2-1-3-7-24)27-13-10-23(11-14-27)21-40-18-16-28(17-19-40)42-31-9-5-4-8-30(31)39-33(42)43/h1-15,20,28H,16-19,21-22H2,(H,39,43)
InChIKeyTWXZJLPQBXRADV-UHFFFAOYSA-N
MW581.64 g/mol
LogP7.28
Rot. Bonds5

About 3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 69418021) has the molecular formula C34H30F3N5O and a molecular weight of 581.64 g/mol. Its IUPAC name is 3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID69418021
Molecular FormulaC34H30F3N5O
Molecular Weight581.64 g/mol
Exact Mass581.24
IUPAC Name3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(N3Cc4cc(C(F)(F)F)ccc4N=C3c3ccccc3)cc2)CC1
InChIInChI=1S/C34H30F3N5O/c35-34(36,37)26-12-15-29-25(20-26)22-41(32(38-29)24-6-2-1-3-7-24)27-13-10-23(11-14-27)21-40-18-16-28(17-19-40)42-31-9-5-4-8-30(31)39-33(42)43/h1-15,20,28H,16-19,21-22H2,(H,39,43)
InChIKeyTWXZJLPQBXRADV-UHFFFAOYSA-N
XLogP7.28
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 69418021) is 3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(N3Cc4cc(C(F)(F)F)ccc4N=C3c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is TWXZJLPQBXRADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O/c35-34(36,37)26-12-15-29-25(20-26)22-41(32(38-29)24-6-2-1-3-7-24)27-13-10-23(11-14-27)21-40-18-16-28(17-19-40)42-31-9-5-4-8-30(31)39-33(42)43/h1-15,20,28H,16-19,21-22H2,(H,39,43).
What are the key properties of 3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 581.64 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 69418021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).