2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid

C31H32ClFN4O4 — CID 139208573

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCC1(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CCO1
InChIInChI=1S/C31H32ClFN4O4/c1-31(11-14-41-31)19-37-27-15-21(30(38)39)6-8-26(27)34-28(37)17-36-12-9-20(10-13-36)25-3-2-4-29(35-25)40-18-22-5-7-23(32)16-24(22)33/h2-8,15-16,20H,9-14,17-19H2,1H3,(H,38,39)
InChIKeySBVHNOWNKQSSPJ-UHFFFAOYSA-N
MW579.07 g/mol
LogP6.06
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208573) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID139208573
Molecular FormulaC31H32ClFN4O4
Molecular Weight579.07 g/mol
Exact Mass578.21
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCC1(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CCO1
InChIInChI=1S/C31H32ClFN4O4/c1-31(11-14-41-31)19-37-27-15-21(30(38)39)6-8-26(27)34-28(37)17-36-12-9-20(10-13-36)25-3-2-4-29(35-25)40-18-22-5-7-23(32)16-24(22)33/h2-8,15-16,20H,9-14,17-19H2,1H3,(H,38,39)
InChIKeySBVHNOWNKQSSPJ-UHFFFAOYSA-N
XLogP6.06
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208573) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid is CC1(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CCO1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is SBVHNOWNKQSSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c1-31(11-14-41-31)19-37-27-15-21(30(38)39)6-8-26(27)34-28(37)17-36-12-9-20(10-13-36)25-3-2-4-29(35-25)40-18-22-5-7-23(32)16-24(22)33/h2-8,15-16,20H,9-14,17-19H2,1H3,(H,38,39).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 579.07 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).