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

C25H20Cl2F4N4O4 — CID 118383509

About 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

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 (PubChem CID 118383509) has the molecular formula C25H20Cl2F4N4O4 and a molecular weight of 587.36 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118383509
• Molecular Formula: C25H20Cl2F4N4O4
• Molecular Weight: 587.36 g/mol
• Exact Mass: 586.08
• IUPAC Name: 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
• SMILES: O=C(CN(Cc1ccc(F)cc1)C(=O)c1cnn([C@H]2CC[C@@H](C(=O)O)C2)c1C(F)(F)F)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C25H20Cl2F4N4O4/c26-18-9-32-10-19(27)21(18)20(36)12-34(11-13-1-4-15(28)5-2-13)23(37)17-8-33-35(22(17)25(29,30)31)16-6-3-14(7-16)24(38)39/h1-2,4-5,8-10,14,16H,3,6-7,11-12H2,(H,38,39)/t14-,16+/m1/s1
• InChIKey: AQUDTAJADDQOAA-ZBFHGGJFSA-N
• XLogP: 5.69
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.36
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(CN(Cc1ccc(F)cc1)C(=O)c1cnn([C@H]2CC[C@@H](C(=O)O)C2)c1C(F)(F)F)c1c(Cl)cncc1Cl.

What is the InChIKey of 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?

The InChIKey is AQUDTAJADDQOAA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C25H20Cl2F4N4O4/c26-18-9-32-10-19(27)21(18)20(36)12-34(11-13-1-4-15(28)5-2-13)23(37)17-8-33-35(22(17)25(29,30)31)16-6-3-14(7-16)24(38)39/h1-2,4-5,8-10,14,16H,3,6-7,11-12H2,(H,38,39)/t14-,16+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 587.36 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118383509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).