(E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid

C27H29F2NO3 — CID 145378155

About (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid (PubChem CID 145378155) has the molecular formula C27H29F2NO3 and a molecular weight of 453.53 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid
• PubChem CID: 145378155
• Molecular Formula: C27H29F2NO3
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.21
• IUPAC Name: (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid
• SMILES: COC1(CN2C(C)CC(c3ccccc3)=C(C)C2c2c(F)cc(/C=C/C(=O)O)cc2F)CC1
• InChI: InChI=1S/C27H29F2NO3/c1-17-13-21(20-7-5-4-6-8-20)18(2)26(30(17)16-27(33-3)11-12-27)25-22(28)14-19(15-23(25)29)9-10-24(31)32/h4-10,14-15,17,26H,11-13,16H2,1-3H3,(H,31,32)/b10-9+
• InChIKey: PUOPZNHDMIKASZ-MDZDMXLPSA-N
• XLogP: 5.85
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid (CID 145378155) is (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid is COC1(CN2C(C)CC(c3ccccc3)=C(C)C2c2c(F)cc(/C=C/C(=O)O)cc2F)CC1.

What is the InChIKey of (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid?

The InChIKey is PUOPZNHDMIKASZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H29F2NO3/c1-17-13-21(20-7-5-4-6-8-20)18(2)26(30(17)16-27(33-3)11-12-27)25-22(28)14-19(15-23(25)29)9-10-24(31)32/h4-10,14-15,17,26H,11-13,16H2,1-3H3,(H,31,32)/b10-9+.

What are the key properties of (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid?

(E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid has a molecular weight of 453.53 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-difluoro-4-[1-[(1-methoxycyclopropyl)methyl]-2,5-dimethyl-4-phenyl-3,6-dihydro-2H-pyridin-6-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 145378155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).