1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H27F5N4O5 — CID 46897234

IUPAC1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)N1CCC(c2ccc(COc3c(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)cccc3C(F)F)cc2)CC1
InChIInChI=1S/C31H27F5N4O5/c1-44-30(43)39-14-12-20(13-15-39)19-10-8-18(9-11-19)17-45-26-21(4-2-5-22(26)28(32)33)24-6-3-7-25(38-24)40-27(31(34,35)36)23(16-37-40)29(41)42/h2-11,16,20,28H,12-15,17H2,1H3,(H,41,42)
InChIKeyINHBIVKICFDMJJ-UHFFFAOYSA-N
MW630.57 g/mol
LogP7.11
Rot. Bonds8

About 1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 46897234) has the molecular formula C31H27F5N4O5 and a molecular weight of 630.57 g/mol. Its IUPAC name is 1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID46897234
Molecular FormulaC31H27F5N4O5
Molecular Weight630.57 g/mol
Exact Mass630.19
IUPAC Name1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)N1CCC(c2ccc(COc3c(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)cccc3C(F)F)cc2)CC1
InChIInChI=1S/C31H27F5N4O5/c1-44-30(43)39-14-12-20(13-15-39)19-10-8-18(9-11-19)17-45-26-21(4-2-5-22(26)28(32)33)24-6-3-7-25(38-24)40-27(31(34,35)36)23(16-37-40)29(41)42/h2-11,16,20,28H,12-15,17H2,1H3,(H,41,42)
InChIKeyINHBIVKICFDMJJ-UHFFFAOYSA-N
XLogP7.11
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 46897234) is 1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COC(=O)N1CCC(c2ccc(COc3c(-c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)cccc3C(F)F)cc2)CC1.
What is the InChIKey of 1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is INHBIVKICFDMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F5N4O5/c1-44-30(43)39-14-12-20(13-15-39)19-10-8-18(9-11-19)17-45-26-21(4-2-5-22(26)28(32)33)24-6-3-7-25(38-24)40-27(31(34,35)36)23(16-37-40)29(41)42/h2-11,16,20,28H,12-15,17H2,1H3,(H,41,42).
What are the key properties of 1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 630.57 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(difluoromethyl)-2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 46897234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).