N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide

C40H42F3N5O4 — CID 169023686

About N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide

N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide (PubChem CID 169023686) has the molecular formula C40H42F3N5O4 and a molecular weight of 713.80 g/mol. Its IUPAC name is N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide
• PubChem CID: 169023686
• Molecular Formula: C40H42F3N5O4
• Molecular Weight: 713.80 g/mol
• Exact Mass: 713.32
• IUPAC Name: N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide
• SMILES: CN(Cc1ccc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)C(O)c4cccc(C(F)(F)F)c4)CCC5)CC3)c2)cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C40H42F3N5O4/c1-46(38(52)47-19-3-2-4-20-47)24-26-13-15-27(16-14-26)28-8-5-10-30(22-28)39(17-18-39)37-44-33-12-7-21-48(25-32(33)35(50)45-37)36(51)34(49)29-9-6-11-31(23-29)40(41,42)43/h5-6,8-11,13-16,22-23,34,49H,2-4,7,12,17-21,24-25H2,1H3,(H,44,45,50)
• InChIKey: YGRHPBMCTWMOCK-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 109.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.80
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide?

The IUPAC name of N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide (CID 169023686) is N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide is CN(Cc1ccc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)C(O)c4cccc(C(F)(F)F)c4)CCC5)CC3)c2)cc1)C(=O)N1CCCCC1.

What is the InChIKey of N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide?

The InChIKey is YGRHPBMCTWMOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N5O4/c1-46(38(52)47-19-3-2-4-20-47)24-26-13-15-27(16-14-26)28-8-5-10-30(22-28)39(17-18-39)37-44-33-12-7-21-48(25-32(33)35(50)45-37)36(51)34(49)29-9-6-11-31(23-29)40(41,42)43/h5-6,8-11,13-16,22-23,34,49H,2-4,7,12,17-21,24-25H2,1H3,(H,44,45,50).

What are the key properties of N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide?

N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide has a molecular weight of 713.80 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[1-[6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-2-yl]cyclopropyl]phenyl]phenyl]methyl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 169023686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).