2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid

C36H45ClF3N7O5 — CID 10462774

IUPAC2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
SMILESNc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(CC(=O)O)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C36H45ClF3N7O5/c37-29-19-23(18-28(33(29)41)36(38,39)40)17-25(34(51)46-11-5-26(6-12-46)44-15-13-43(14-16-44)22-32(49)50)20-31(48)45-9-7-27(8-10-45)47-21-24-3-1-2-4-30(24)42-35(47)52/h1-4,18-19,25-27H,5-17,20-22,41H2,(H,42,52)(H,49,50)
InChIKeyIRLBAFAOZCETIS-UHFFFAOYSA-N
MW748.25 g/mol
LogP4.22
Rot. Bonds9

About 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid

2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 10462774) has the molecular formula C36H45ClF3N7O5 and a molecular weight of 748.25 g/mol. Its IUPAC name is 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
PubChem CID10462774
Molecular FormulaC36H45ClF3N7O5
Molecular Weight748.25 g/mol
Exact Mass747.31
IUPAC Name2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
SMILESNc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(CC(=O)O)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C36H45ClF3N7O5/c37-29-19-23(18-28(33(29)41)36(38,39)40)17-25(34(51)46-11-5-26(6-12-46)44-15-13-43(14-16-44)22-32(49)50)20-31(48)45-9-7-27(8-10-45)47-21-24-3-1-2-4-30(24)42-35(47)52/h1-4,18-19,25-27H,5-17,20-22,41H2,(H,42,52)(H,49,50)
InChIKeyIRLBAFAOZCETIS-UHFFFAOYSA-N
XLogP4.22
TPSA142.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.25
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid (CID 10462774) is 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid is Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(CC(=O)O)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is IRLBAFAOZCETIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClF3N7O5/c37-29-19-23(18-28(33(29)41)36(38,39)40)17-25(34(51)46-11-5-26(6-12-46)44-15-13-43(14-16-44)22-32(49)50)20-31(48)45-9-7-27(8-10-45)47-21-24-3-1-2-4-30(24)42-35(47)52/h1-4,18-19,25-27H,5-17,20-22,41H2,(H,42,52)(H,49,50).
What are the key properties of 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid?
2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 748.25 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 10462774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).