4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C26H29Cl2F3N4O5 — CID 140688993

About 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 140688993) 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-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 140688993
• Molecular Formula: C26H29Cl2F3N4O5
• Molecular Weight: 605.44 g/mol
• Exact Mass: 604.15
• IUPAC Name: 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: C[C@H]1CCO[C@@H]1C(CC(=O)c1c(Cl)cncc1Cl)NC(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1C(F)(F)F
• InChI: InChI=1S/C26H29Cl2F3N4O5/c1-13-5-8-40-21(13)18(9-19(36)20-16(27)11-32-12-17(20)28)34-23(37)15-10-33-35(22(15)26(29,30)31)14-3-6-25(2,7-4-14)24(38)39/h10-14,18,21H,3-9H2,1-2H3,(H,34,37)(H,38,39)/t13-,14?,18?,21-,25?/m0/s1
• InChIKey: DSUJJODJZNFPEP-GRYUPPSZSA-N
• XLogP: 5.61
• 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	5.61
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-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 140688993) is 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is C[C@H]1CCO[C@@H]1C(CC(=O)c1c(Cl)cncc1Cl)NC(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1C(F)(F)F.

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

The InChIKey is DSUJJODJZNFPEP-GRYUPPSZSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O5/c1-13-5-8-40-21(13)18(9-19(36)20-16(27)11-32-12-17(20)28)34-23(37)15-10-33-35(22(15)26(29,30)31)14-3-6-25(2,7-4-14)24(38)39/h10-14,18,21H,3-9H2,1-2H3,(H,34,37)(H,38,39)/t13-,14?,18?,21-,25?/m0/s1.

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

4-[4-[[3-(3,5-dichloro-4-pyridinyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 605.44 g/mol, XLogP of 5.61, 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-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 140688993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).