3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid

C34H41ClFN3O4 — CID 177190005

About 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid

3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid (PubChem CID 177190005) has the molecular formula C34H41ClFN3O4 and a molecular weight of 610.17 g/mol. Its IUPAC name is 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid
• PubChem CID: 177190005
• Molecular Formula: C34H41ClFN3O4
• Molecular Weight: 610.17 g/mol
• Exact Mass: 609.28
• IUPAC Name: 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1N(CCC1CCCCO1)CCN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1
• InChI: InChI=1S/C34H41ClFN3O4/c1-24-8-9-26(34(40)41)21-32(24)39(17-14-29-5-2-3-20-42-29)19-18-38-15-12-25(13-16-38)31-6-4-7-33(37-31)43-23-27-10-11-28(35)22-30(27)36/h4,6-11,21-22,25,29H,2-3,5,12-20,23H2,1H3,(H,40,41)
• InChIKey: HBAQIJGEFPHUDP-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.17
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid?

The IUPAC name of 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid (CID 177190005) is 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid.

What is the SMILES notation for 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid?

The canonical SMILES for 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N(CCC1CCCCO1)CCN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.

What is the InChIKey of 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid?

The InChIKey is HBAQIJGEFPHUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClFN3O4/c1-24-8-9-26(34(40)41)21-32(24)39(17-14-29-5-2-3-20-42-29)19-18-38-15-12-25(13-16-38)31-6-4-7-33(37-31)43-23-27-10-11-28(35)22-30(27)36/h4,6-11,21-22,25,29H,2-3,5,12-20,23H2,1H3,(H,40,41).

What are the key properties of 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid?

3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid has a molecular weight of 610.17 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[2-(oxan-2-yl)ethyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 177190005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).