N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide

C26H30F2N2O4 — CID 162552059

About N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide

N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide (PubChem CID 162552059) has the molecular formula C26H30F2N2O4 and a molecular weight of 472.53 g/mol. Its IUPAC name is N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
• PubChem CID: 162552059
• Molecular Formula: C26H30F2N2O4
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.22
• IUPAC Name: N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
• SMILES: CC(C)COc1ccc(C(=O)N/C(=C\c2ccc(C3CC3C(F)F)cc2)C(=O)NCCO)cc1
• InChI: InChI=1S/C26H30F2N2O4/c1-16(2)15-34-20-9-7-19(8-10-20)25(32)30-23(26(33)29-11-12-31)13-17-3-5-18(6-4-17)21-14-22(21)24(27)28/h3-10,13,16,21-22,24,31H,11-12,14-15H2,1-2H3,(H,29,33)(H,30,32)/b23-13-
• InChIKey: HGSZNHYOBJDSRF-QRVIBDJDSA-N
• XLogP: 3.97
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?

The IUPAC name of N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide (CID 162552059) is N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide.

What is the SMILES notation for N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?

The canonical SMILES for N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)N/C(=C\c2ccc(C3CC3C(F)F)cc2)C(=O)NCCO)cc1.

What is the InChIKey of N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?

The InChIKey is HGSZNHYOBJDSRF-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H30F2N2O4/c1-16(2)15-34-20-9-7-19(8-10-20)25(32)30-23(26(33)29-11-12-31)13-17-3-5-18(6-4-17)21-14-22(21)24(27)28/h3-10,13,16,21-22,24,31H,11-12,14-15H2,1-2H3,(H,29,33)(H,30,32)/b23-13-.

What are the key properties of N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?

N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide has a molecular weight of 472.53 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 162552059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).