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

C28H25Cl2F5N4O4 — CID 118383693

IUPAC4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)Cc3cc(F)cc(F)c3)c2C(F)(F)F)CC1
InChIInChI=1S/C28H25Cl2F5N4O4/c1-2-27(26(42)43)5-3-18(4-6-27)39-24(28(33,34)35)19(10-37-39)25(41)38(13-15-7-16(31)9-17(32)8-15)14-22(40)23-20(29)11-36-12-21(23)30/h7-12,18H,2-6,13-14H2,1H3,(H,42,43)
InChIKeyPRKBHRGNGZYTCN-UHFFFAOYSA-N
MW647.43 g/mol
LogP7.00
Rot. Bonds9

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

4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid (PubChem CID 118383693) has the molecular formula C28H25Cl2F5N4O4 and a molecular weight of 647.43 g/mol. Its IUPAC name is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid
PubChem CID118383693
Molecular FormulaC28H25Cl2F5N4O4
Molecular Weight647.43 g/mol
Exact Mass646.12
IUPAC Name4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)Cc3cc(F)cc(F)c3)c2C(F)(F)F)CC1
InChIInChI=1S/C28H25Cl2F5N4O4/c1-2-27(26(42)43)5-3-18(4-6-27)39-24(28(33,34)35)19(10-37-39)25(41)38(13-15-7-16(31)9-17(32)8-15)14-22(40)23-20(29)11-36-12-21(23)30/h7-12,18H,2-6,13-14H2,1H3,(H,42,43)
InChIKeyPRKBHRGNGZYTCN-UHFFFAOYSA-N
XLogP7.00
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.43
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118382890
3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid
CID 118392421
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-diethylbutyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383243
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
4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118383631
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2-ethoxyethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118399026
cis-(1R,3S)-3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxylic acid
CID 118383509
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383593
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[1-(trifluoromethyl)cyclobutyl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383073
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383399
trans-(1S,4R)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,2-dimethylcyclohexane-1-carboxylic acid
CID 118383034
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[1-(fluoromethyl)cyclopropyl]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118399031

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid (CID 118383693) is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid is CCC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)Cc3cc(F)cc(F)c3)c2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid?
The InChIKey is PRKBHRGNGZYTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F5N4O4/c1-2-27(26(42)43)5-3-18(4-6-27)39-24(28(33,34)35)19(10-37-39)25(41)38(13-15-7-16(31)9-17(32)8-15)14-22(40)23-20(29)11-36-12-21(23)30/h7-12,18H,2-6,13-14H2,1H3,(H,42,43).
What are the key properties of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid?
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid has a molecular weight of 647.43 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).