1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C35H39F2N3O5 — CID 118960930

IUPAC1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)[C@H]3CCOC3)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C35H39F2N3O5/c1-22-17-25(23-7-14-40(15-8-23)34(41)27-11-16-44-20-27)5-6-26(22)21-45-33-29(18-28(36)19-30(33)37)31-3-2-4-32(38-31)39-12-9-24(10-13-39)35(42)43/h2-6,17-19,23-24,27H,7-16,20-21H2,1H3,(H,42,43)/t27-/m0/s1
InChIKeyPYENYACKOYCDJH-MHZLTWQESA-N
MW619.71 g/mol
LogP5.96
Rot. Bonds8

About 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 118960930) has the molecular formula C35H39F2N3O5 and a molecular weight of 619.71 g/mol. Its IUPAC name is 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID118960930
Molecular FormulaC35H39F2N3O5
Molecular Weight619.71 g/mol
Exact Mass619.29
IUPAC Name1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)[C@H]3CCOC3)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C35H39F2N3O5/c1-22-17-25(23-7-14-40(15-8-23)34(41)27-11-16-44-20-27)5-6-26(22)21-45-33-29(18-28(36)19-30(33)37)31-3-2-4-32(38-31)39-12-9-24(10-13-39)35(42)43/h2-6,17-19,23-24,27H,7-16,20-21H2,1H3,(H,42,43)/t27-/m0/s1
InChIKeyPYENYACKOYCDJH-MHZLTWQESA-N
XLogP5.96
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 118960930) is 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1cc(C2CCN(C(=O)[C@H]3CCOC3)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is PYENYACKOYCDJH-MHZLTWQESA-N. The full InChI is InChI=1S/C35H39F2N3O5/c1-22-17-25(23-7-14-40(15-8-23)34(41)27-11-16-44-20-27)5-6-26(22)21-45-33-29(18-28(36)19-30(33)37)31-3-2-4-32(38-31)39-12-9-24(10-13-39)35(42)43/h2-6,17-19,23-24,27H,7-16,20-21H2,1H3,(H,42,43)/t27-/m0/s1.
What are the key properties of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 619.71 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118960930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).