1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

C29H25Cl2F3N4O — CID 118916114

IUPAC1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C29H25Cl2F3N4O/c30-21-6-1-18(2-7-21)27(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)28(36-17-35-25)37-23-11-13-38(14-12-23)26(39)16-29(32,33)34/h1-10,15,17,23,27H,11-14,16H2,(H,35,36,37)
InChIKeyNNGOZJUFNOLNJZ-UHFFFAOYSA-N
MW573.45 g/mol
LogP7.47
Rot. Bonds6

About 1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 118916114) has the molecular formula C29H25Cl2F3N4O and a molecular weight of 573.45 g/mol. Its IUPAC name is 1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID118916114
Molecular FormulaC29H25Cl2F3N4O
Molecular Weight573.45 g/mol
Exact Mass572.14
IUPAC Name1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C29H25Cl2F3N4O/c30-21-6-1-18(2-7-21)27(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)28(36-17-35-25)37-23-11-13-38(14-12-23)26(39)16-29(32,33)34/h1-10,15,17,23,27H,11-14,16H2,(H,35,36,37)
InChIKeyNNGOZJUFNOLNJZ-UHFFFAOYSA-N
XLogP7.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.45
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 118916114) is 1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is NNGOZJUFNOLNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F3N4O/c30-21-6-1-18(2-7-21)27(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)28(36-17-35-25)37-23-11-13-38(14-12-23)26(39)16-29(32,33)34/h1-10,15,17,23,27H,11-14,16H2,(H,35,36,37).
What are the key properties of 1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 573.45 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 118916114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).