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

C31H29F3N4O5 — CID 46897232

IUPAC1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)N1CCC(c2ccc(COc3c(C)cccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C31H29F3N4O5/c1-19-5-3-6-23(25-7-4-8-26(36-25)38-28(31(32,33)34)24(17-35-38)29(39)40)27(19)43-18-20-9-11-21(12-10-20)22-13-15-37(16-14-22)30(41)42-2/h3-12,17,22H,13-16,18H2,1-2H3,(H,39,40)
InChIKeyONJOSHRKDHRFPO-UHFFFAOYSA-N
MW594.59 g/mol
LogP6.48
Rot. Bonds7

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

1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 46897232) has the molecular formula C31H29F3N4O5 and a molecular weight of 594.59 g/mol. Its IUPAC name is 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID46897232
Molecular FormulaC31H29F3N4O5
Molecular Weight594.59 g/mol
Exact Mass594.21
IUPAC Name1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)N1CCC(c2ccc(COc3c(C)cccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C31H29F3N4O5/c1-19-5-3-6-23(25-7-4-8-26(36-25)38-28(31(32,33)34)24(17-35-38)29(39)40)27(19)43-18-20-9-11-21(12-10-20)22-13-15-37(16-14-22)30(41)42-2/h3-12,17,22H,13-16,18H2,1-2H3,(H,39,40)
InChIKeyONJOSHRKDHRFPO-UHFFFAOYSA-N
XLogP6.48
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 46897232) is 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COC(=O)N1CCC(c2ccc(COc3c(C)cccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1.
What is the InChIKey of 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is ONJOSHRKDHRFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O5/c1-19-5-3-6-23(25-7-4-8-26(36-25)38-28(31(32,33)34)24(17-35-38)29(39)40)27(19)43-18-20-9-11-21(12-10-20)22-13-15-37(16-14-22)30(41)42-2/h3-12,17,22H,13-16,18H2,1-2H3,(H,39,40).
What are the key properties of 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 594.59 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 46897232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).