trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

C28H22ClF4N5O2 — CID 176620001

About trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 176620001) has the molecular formula C28H22ClF4N5O2 and a molecular weight of 571.96 g/mol. Its IUPAC name is trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
• PubChem CID: 176620001
• Molecular Formula: C28H22ClF4N5O2
• Molecular Weight: 571.96 g/mol
• Exact Mass: 571.14
• IUPAC Name: trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
• SMILES: O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)[C@H]3CCC[C@H](C(F)(F)F)C3)cc(-c3ccc4ncnn4c3)cc21
• InChI: InChI=1S/C28H22ClF4N5O2/c29-21-6-5-18(30)11-19(21)25-24-20(27(40)37-25)9-16(15-4-7-23-34-13-35-38(23)12-15)10-22(24)36-26(39)14-2-1-3-17(8-14)28(31,32)33/h4-7,9-14,17,25H,1-3,8H2,(H,36,39)(H,37,40)/t14-,17-,25?/m0/s1
• InChIKey: SKZBYQDOMISWRO-VCUATYFUSA-N
• XLogP: 6.33
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.96
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?

The IUPAC name of trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 176620001) is trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)[C@H]3CCC[C@H](C(F)(F)F)C3)cc(-c3ccc4ncnn4c3)cc21.

What is the InChIKey of trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?

The InChIKey is SKZBYQDOMISWRO-VCUATYFUSA-N. The full InChI is InChI=1S/C28H22ClF4N5O2/c29-21-6-5-18(30)11-19(21)25-24-20(27(40)37-25)9-16(15-4-7-23-34-13-35-38(23)12-15)10-22(24)36-26(39)14-2-1-3-17(8-14)28(31,32)33/h4-7,9-14,17,25H,1-3,8H2,(H,36,39)(H,37,40)/t14-,17-,25?/m0/s1.

What are the key properties of trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?

trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 571.96 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 176620001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).