N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C31H39ClF3N7O3 — CID 59814589

About N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 59814589) has the molecular formula C31H39ClF3N7O3 and a molecular weight of 650.15 g/mol. Its IUPAC name is N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• PubChem CID: 59814589
• Molecular Formula: C31H39ClF3N7O3
• Molecular Weight: 650.15 g/mol
• Exact Mass: 649.28
• IUPAC Name: N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• SMILES: CN(C)C1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CC1
• InChI: InChI=1S/C31H39ClF3N7O3/c1-39(2)21-7-11-40(12-8-21)28(43)26(17-19-15-23(31(33,34)35)27(36)24(32)16-19)38-29(44)41-13-9-22(10-14-41)42-18-20-5-3-4-6-25(20)37-30(42)45/h3-6,15-16,21-22,26H,7-14,17-18,36H2,1-2H3,(H,37,45)(H,38,44)/t26-/m1/s1
• InChIKey: VVHCXEKVOXWAFF-AREMUKBSSA-N
• XLogP: 4.63
• TPSA: 114.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.15
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 59814589) is N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is CN(C)C1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CC1.

What is the InChIKey of N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The InChIKey is VVHCXEKVOXWAFF-AREMUKBSSA-N. The full InChI is InChI=1S/C31H39ClF3N7O3/c1-39(2)21-7-11-40(12-8-21)28(43)26(17-19-15-23(31(33,34)35)27(36)24(32)16-19)38-29(44)41-13-9-22(10-14-41)42-18-20-5-3-4-6-25(20)37-30(42)45/h3-6,15-16,21-22,26H,7-14,17-18,36H2,1-2H3,(H,37,45)(H,38,44)/t26-/m1/s1.

What are the key properties of N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 650.15 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 59814589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).