(2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione

C35H45ClF3N7O3 — CID 11498540

IUPAC(2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione
SMILESCNc1c(Cl)cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C35H45ClF3N7O3/c1-40-32-28(35(37,38)39)19-23(20-29(32)36)18-25(33(48)45-16-14-43(15-17-45)26-6-10-41-11-7-26)21-31(47)44-12-8-27(9-13-44)46-22-24-4-2-3-5-30(24)42-34(46)49/h2-5,19-20,25-27,40-41H,6-18,21-22H2,1H3,(H,42,49)/t25-/m0/s1
InChIKeyAWBZFNCUYDIITO-VWLOTQADSA-N
MW704.24 g/mol
LogP4.88
Rot. Bonds8

About (2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione

(2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 11498540) has the molecular formula C35H45ClF3N7O3 and a molecular weight of 704.24 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID11498540
Molecular FormulaC35H45ClF3N7O3
Molecular Weight704.24 g/mol
Exact Mass703.32
IUPAC Name(2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione
SMILESCNc1c(Cl)cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C35H45ClF3N7O3/c1-40-32-28(35(37,38)39)19-23(20-29(32)36)18-25(33(48)45-16-14-43(15-17-45)26-6-10-41-11-7-26)21-31(47)44-12-8-27(9-13-44)46-22-24-4-2-3-5-30(24)42-34(46)49/h2-5,19-20,25-27,40-41H,6-18,21-22H2,1H3,(H,42,49)/t25-/m0/s1
InChIKeyAWBZFNCUYDIITO-VWLOTQADSA-N
XLogP4.88
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.24
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of (2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione (CID 11498540) is (2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for (2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for (2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione is CNc1c(Cl)cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is AWBZFNCUYDIITO-VWLOTQADSA-N. The full InChI is InChI=1S/C35H45ClF3N7O3/c1-40-32-28(35(37,38)39)19-23(20-29(32)36)18-25(33(48)45-16-14-43(15-17-45)26-6-10-41-11-7-26)21-31(47)44-12-8-27(9-13-44)46-22-24-4-2-3-5-30(24)42-34(46)49/h2-5,19-20,25-27,40-41H,6-18,21-22H2,1H3,(H,42,49)/t25-/m0/s1.
What are the key properties of (2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione?
(2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 704.24 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 11498540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).