N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C35H46F3IN8O3 — CID 89153336

About N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 89153336) has the molecular formula C35H46F3IN8O3 and a molecular weight of 810.70 g/mol. Its IUPAC name is N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• PubChem CID: 89153336
• Molecular Formula: C35H46F3IN8O3
• Molecular Weight: 810.70 g/mol
• Exact Mass: 810.27
• IUPAC Name: N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• SMILES: CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(I)c(N)c(C(F)(F)F)c3)NC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C35H46F3IN8O3/c1-43-11-7-25(8-12-43)44-16-18-45(19-17-44)32(48)30(22-23-20-27(35(36,37)38)31(40)28(39)21-23)42-33(49)46-13-9-26(10-14-46)47-15-6-24-4-2-3-5-29(24)41-34(47)50/h2-5,20-21,25-26,30H,6-19,22,40H2,1H3,(H,41,50)(H,42,49)/t30-/m1/s1
• InChIKey: OWSCMCCHMPDUAH-SSEXGKCCSA-N
• XLogP: 4.31
• TPSA: 117.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.70
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 89153336) is N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(I)c(N)c(C(F)(F)F)c3)NC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The InChIKey is OWSCMCCHMPDUAH-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H46F3IN8O3/c1-43-11-7-25(8-12-43)44-16-18-45(19-17-44)32(48)30(22-23-20-27(35(36,37)38)31(40)28(39)21-23)42-33(49)46-13-9-26(10-14-46)47-15-6-24-4-2-3-5-29(24)41-34(47)50/h2-5,20-21,25-26,30H,6-19,22,40H2,1H3,(H,41,50)(H,42,49)/t30-/m1/s1.

What are the key properties of N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 810.70 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[4-amino-3-iodo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 89153336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).