trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid

C30H30Cl2F4N4O4 — CID 144910910

About trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid

trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid (PubChem CID 144910910) has the molecular formula C30H30Cl2F4N4O4 and a molecular weight of 657.49 g/mol. Its IUPAC name is trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 144910910
• Molecular Formula: C30H30Cl2F4N4O4
• Molecular Weight: 657.49 g/mol
• Exact Mass: 656.16
• IUPAC Name: trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid
• SMILES: CCC1(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)Cc3ccc(F)cc3)c2C(F)(F)F)CC[C@@](C)(C(=O)O)C[C@@H]1C
• InChI: InChI=1S/C30H30Cl2F4N4O4/c1-4-29(10-9-28(3,27(43)44)11-17(29)2)40-25(30(34,35)36)20(12-38-40)26(42)39(15-18-5-7-19(33)8-6-18)16-23(41)24-21(31)13-37-14-22(24)32/h5-8,12-14,17H,4,9-11,15-16H2,1-3H3,(H,43,44)/t17-,28+,29?/m0/s1
• InChIKey: GPKCDTIUCVTSEC-CXKLYXRASA-N
• XLogP: 7.28
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.49
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid (CID 144910910) is trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid is CCC1(n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)Cc3ccc(F)cc3)c2C(F)(F)F)CC[C@@](C)(C(=O)O)C[C@@H]1C.

What is the InChIKey of trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is GPKCDTIUCVTSEC-CXKLYXRASA-N. The full InChI is InChI=1S/C30H30Cl2F4N4O4/c1-4-29(10-9-28(3,27(43)44)11-17(29)2)40-25(30(34,35)36)20(12-38-40)26(42)39(15-18-5-7-19(33)8-6-18)16-23(41)24-21(31)13-37-14-22(24)32/h5-8,12-14,17H,4,9-11,15-16H2,1-3H3,(H,43,44)/t17-,28+,29?/m0/s1.

What are the key properties of trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid?

trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 657.49 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-ethyl-1,3-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 144910910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).