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]piperidin-1-yl]acetic acid

C37H46ClF3N6O5 — CID 10440037

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]piperidin-1-yl]acetic acid
SMILESNc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C37H46ClF3N6O5/c38-30-19-23(18-29(34(30)42)37(39,40)41)17-27(35(51)46-13-7-25(8-14-46)24-5-11-44(12-6-24)22-33(49)50)20-32(48)45-15-9-28(10-16-45)47-21-26-3-1-2-4-31(26)43-36(47)52/h1-4,18-19,24-25,27-28H,5-17,20-22,42H2,(H,43,52)(H,49,50)
InChIKeySGKDBPFBVUFPEY-UHFFFAOYSA-N
MW747.26 g/mol
LogP5.56
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]piperidin-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]piperidin-1-yl]acetic acid (PubChem CID 10440037) has the molecular formula C37H46ClF3N6O5 and a molecular weight of 747.26 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]piperidin-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]piperidin-1-yl]acetic acid
PubChem CID10440037
Molecular FormulaC37H46ClF3N6O5
Molecular Weight747.26 g/mol
Exact Mass746.32
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]piperidin-1-yl]acetic acid
SMILESNc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C37H46ClF3N6O5/c38-30-19-23(18-29(34(30)42)37(39,40)41)17-27(35(51)46-13-7-25(8-14-46)24-5-11-44(12-6-24)22-33(49)50)20-32(48)45-15-9-28(10-16-45)47-21-26-3-1-2-4-31(26)43-36(47)52/h1-4,18-19,24-25,27-28H,5-17,20-22,42H2,(H,43,52)(H,49,50)
InChIKeySGKDBPFBVUFPEY-UHFFFAOYSA-N
XLogP5.56
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.26
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]piperidin-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]piperidin-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]piperidin-1-yl]acetic acid (CID 10440037) 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]piperidin-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]piperidin-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]piperidin-1-yl]acetic acid is Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(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]piperidin-1-yl]acetic acid?
The InChIKey is SGKDBPFBVUFPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClF3N6O5/c38-30-19-23(18-29(34(30)42)37(39,40)41)17-27(35(51)46-13-7-25(8-14-46)24-5-11-44(12-6-24)22-33(49)50)20-32(48)45-15-9-28(10-16-45)47-21-26-3-1-2-4-31(26)43-36(47)52/h1-4,18-19,24-25,27-28H,5-17,20-22,42H2,(H,43,52)(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]piperidin-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]piperidin-1-yl]acetic acid has a molecular weight of 747.26 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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]piperidin-1-yl]acetic acid is sourced from PubChem (CID 10440037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).