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

C30H33ClF3N3O3 — CID 177190219

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

3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(2,2-difluoropropyl)amino]-4-methylbenzoic acid (PubChem CID 177190219) has the molecular formula C30H33ClF3N3O3 and a molecular weight of 576.06 g/mol. Its IUPAC name is 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(2,2-difluoropropyl)amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(2,2-difluoropropyl)amino]-4-methylbenzoic acid
• PubChem CID: 177190219
• Molecular Formula: C30H33ClF3N3O3
• Molecular Weight: 576.06 g/mol
• Exact Mass: 575.22
• IUPAC Name: 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(2,2-difluoropropyl)amino]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1N(CCN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1)CC(C)(F)F
• InChI: InChI=1S/C30H33ClF3N3O3/c1-20-6-7-22(29(38)39)16-27(20)37(19-30(2,33)34)15-14-36-12-10-21(11-13-36)26-4-3-5-28(35-26)40-18-23-8-9-24(31)17-25(23)32/h3-9,16-17,21H,10-15,18-19H2,1-2H3,(H,38,39)
• InChIKey: MDZNJWSLMQULGA-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.06
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(2,2-difluoropropyl)amino]-4-methylbenzoic acid (CID 177190219) is 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(2,2-difluoropropyl)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-(2,2-difluoropropyl)amino]-4-methylbenzoic acid?

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

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

The InChIKey is MDZNJWSLMQULGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N3O3/c1-20-6-7-22(29(38)39)16-27(20)37(19-30(2,33)34)15-14-36-12-10-21(11-13-36)26-4-3-5-28(35-26)40-18-23-8-9-24(31)17-25(23)32/h3-9,16-17,21H,10-15,18-19H2,1-2H3,(H,38,39).

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

3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(2,2-difluoropropyl)amino]-4-methylbenzoic acid has a molecular weight of 576.06 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2,2-difluoropropyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 177190219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).