4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C26H29Cl2F3N4O5 — CID 140689040

About 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 140689040) has the molecular formula C26H29Cl2F3N4O5 and a molecular weight of 605.44 g/mol. Its IUPAC name is 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 140689040
• Molecular Formula: C26H29Cl2F3N4O5
• Molecular Weight: 605.44 g/mol
• Exact Mass: 604.15
• IUPAC Name: 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: CC1(C)CC[C@H](C(CC(=O)c2c(Cl)cncc2Cl)NC(=O)c2cnn(C3CCC(C(=O)O)CC3)c2C(F)(F)F)O1
• InChI: InChI=1S/C26H29Cl2F3N4O5/c1-25(2)8-7-20(40-25)18(9-19(36)21-16(27)11-32-12-17(21)28)34-23(37)15-10-33-35(22(15)26(29,30)31)14-5-3-13(4-6-14)24(38)39/h10-14,18,20H,3-9H2,1-2H3,(H,34,37)(H,38,39)/t13?,14?,18?,20-/m1/s1
• InChIKey: YWTWSLZCAWGGTM-BYQHYNGCSA-N
• XLogP: 5.75
• TPSA: 123.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.44
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 140689040) is 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is CC1(C)CC[C@H](C(CC(=O)c2c(Cl)cncc2Cl)NC(=O)c2cnn(C3CCC(C(=O)O)CC3)c2C(F)(F)F)O1.

What is the InChIKey of 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is YWTWSLZCAWGGTM-BYQHYNGCSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O5/c1-25(2)8-7-20(40-25)18(9-19(36)21-16(27)11-32-12-17(21)28)34-23(37)15-10-33-35(22(15)26(29,30)31)14-5-3-13(4-6-14)24(38)39/h10-14,18,20H,3-9H2,1-2H3,(H,34,37)(H,38,39)/t13?,14?,18?,20-/m1/s1.

What are the key properties of 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 605.44 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2R)-5,5-dimethyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140689040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).