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4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid

C28H25F5N4O4 — CID 123970597

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid
SMILESCc1cncc(C)c1C(=O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cnn(C2CC=C(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C28H25F5N4O4/c1-15-10-34-11-16(2)24(15)23(38)14-36(13-17-7-19(29)9-20(30)8-17)26(39)22-12-35-37(25(22)28(31,32)33)21-5-3-18(4-6-21)27(40)41/h3,7-12,21H,4-6,13-14H2,1-2H3,(H,40,41)
InChIKeyIXTMKPSAOOFCDZ-UHFFFAOYSA-N
MW576.52 g/mol
LogP5.45
Rot. Bonds8

About 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid

4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid (PubChem CID 123970597) has the molecular formula C28H25F5N4O4 and a molecular weight of 576.52 g/mol. Its IUPAC name is 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid
PubChem CID123970597
Molecular FormulaC28H25F5N4O4
Molecular Weight576.52 g/mol
Exact Mass576.18
IUPAC Name4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid
SMILESCc1cncc(C)c1C(=O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cnn(C2CC=C(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C28H25F5N4O4/c1-15-10-34-11-16(2)24(15)23(38)14-36(13-17-7-19(29)9-20(30)8-17)26(39)22-12-35-37(25(22)28(31,32)33)21-5-3-18(4-6-21)27(40)41/h3,7-12,21H,4-6,13-14H2,1-2H3,(H,40,41)
InChIKeyIXTMKPSAOOFCDZ-UHFFFAOYSA-N
XLogP5.45
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid (CID 123970597) is 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid is Cc1cncc(C)c1C(=O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cnn(C2CC=C(C(=O)O)CC2)c1C(F)(F)F.
What is the InChIKey of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid?
The InChIKey is IXTMKPSAOOFCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N4O4/c1-15-10-34-11-16(2)24(15)23(38)14-36(13-17-7-19(29)9-20(30)8-17)26(39)22-12-35-37(25(22)28(31,32)33)21-5-3-18(4-6-21)27(40)41/h3,7-12,21H,4-6,13-14H2,1-2H3,(H,40,41).
What are the key properties of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid?
4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid has a molecular weight of 576.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 123970597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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