3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid

C28H31F2N3O3 — CID 177189926

IUPAC3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(C)CCN1CCC(c2cccc(OCc3ccc(F)cc3F)n2)CC1
InChIInChI=1S/C28H31F2N3O3/c1-19-6-7-21(28(34)35)16-26(19)32(2)14-15-33-12-10-20(11-13-33)25-4-3-5-27(31-25)36-18-22-8-9-23(29)17-24(22)30/h3-9,16-17,20H,10-15,18H2,1-2H3,(H,34,35)
InChIKeyIUZHRSKMNFXMKC-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.26
Rot. Bonds9

About 3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid

3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid (PubChem CID 177189926) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is 3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid
PubChem CID177189926
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(C)CCN1CCC(c2cccc(OCc3ccc(F)cc3F)n2)CC1
InChIInChI=1S/C28H31F2N3O3/c1-19-6-7-21(28(34)35)16-26(19)32(2)14-15-33-12-10-20(11-13-33)25-4-3-5-27(31-25)36-18-22-8-9-23(29)17-24(22)30/h3-9,16-17,20H,10-15,18H2,1-2H3,(H,34,35)
InChIKeyIUZHRSKMNFXMKC-UHFFFAOYSA-N
XLogP5.26
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(2,2-difluoropropyl)amino]-4-methylbenzoic acid
CID 177190219
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
2-[[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611146
3-methoxy-4-[[6-(1-methylpiperidin-4-yl)-2-pyridinyl]oxymethyl]benzoic acid
CID 167016002
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
5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 177190077
CID 174096666
CID 174096666
3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde
CID 177189869
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxylic acid
CID 139208595
2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 178135771
(E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 168817326
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 139208625

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid (CID 177189926) is 3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N(C)CCN1CCC(c2cccc(OCc3ccc(F)cc3F)n2)CC1.
What is the InChIKey of 3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid?
The InChIKey is IUZHRSKMNFXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-19-6-7-21(28(34)35)16-26(19)32(2)14-15-33-12-10-20(11-13-33)25-4-3-5-27(31-25)36-18-22-8-9-23(29)17-24(22)30/h3-9,16-17,20H,10-15,18H2,1-2H3,(H,34,35).
What are the key properties of 3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid?
3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid has a molecular weight of 495.57 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 177189926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).