3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide

C34H40ClFN4O3 — CID 177190184

About 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide

3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide (PubChem CID 177190184) has the molecular formula C34H40ClFN4O3 and a molecular weight of 607.17 g/mol. Its IUPAC name is 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide
• PubChem CID: 177190184
• Molecular Formula: C34H40ClFN4O3
• Molecular Weight: 607.17 g/mol
• Exact Mass: 606.28
• IUPAC Name: 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide
• SMILES: C=C(CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1)N(CC1CCCCO1)c1cc(C(N)=O)ccc1C
• InChI: InChI=1S/C34H40ClFN4O3/c1-23-9-10-26(34(37)41)18-32(23)40(21-29-6-3-4-17-42-29)24(2)20-39-15-13-25(14-16-39)31-7-5-8-33(38-31)43-22-27-11-12-28(35)19-30(27)36/h5,7-12,18-19,25,29H,2-4,6,13-17,20-22H2,1H3,(H2,37,41)
• InChIKey: FXOXYFRLVKRLOM-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 80.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.17
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide?

The IUPAC name of 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide (CID 177190184) is 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide.

What is the SMILES notation for 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide?

The canonical SMILES for 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide is C=C(CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1)N(CC1CCCCO1)c1cc(C(N)=O)ccc1C.

What is the InChIKey of 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide?

The InChIKey is FXOXYFRLVKRLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClFN4O3/c1-23-9-10-26(34(37)41)18-32(23)40(21-29-6-3-4-17-42-29)24(2)20-39-15-13-25(14-16-39)31-7-5-8-33(38-31)43-22-27-11-12-28(35)19-30(27)36/h5,7-12,18-19,25,29H,2-4,6,13-17,20-22H2,1H3,(H2,37,41).

What are the key properties of 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide?

3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide has a molecular weight of 607.17 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide is sourced from PubChem (CID 177190184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).