[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone

C28H23ClF6N4O2 — CID 87825458

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 87825458) has the molecular formula C28H23ClF6N4O2 and a molecular weight of 596.96 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 87825458
• Molecular Formula: C28H23ClF6N4O2
• Molecular Weight: 596.96 g/mol
• Exact Mass: 596.14
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2c[nH]c3cccnc23)C[C@H]1Cc1ccc(Cl)c(O)c1
• InChI: InChI=1S/C28H23ClF6N4O2/c29-22-4-3-16(9-24(22)40)8-21-15-38(14-18-13-37-23-2-1-5-36-25(18)23)6-7-39(21)26(41)17-10-19(27(30,31)32)12-20(11-17)28(33,34)35/h1-5,9-13,21,37,40H,6-8,14-15H2/t21-/m1/s1
• InChIKey: AACPGYSTDOHEMD-OAQYLSRUSA-N
• XLogP: 6.53
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.96
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 87825458) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2c[nH]c3cccnc23)C[C@H]1Cc1ccc(Cl)c(O)c1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone?

The InChIKey is AACPGYSTDOHEMD-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H23ClF6N4O2/c29-22-4-3-16(9-24(22)40)8-21-15-38(14-18-13-37-23-2-1-5-36-25(18)23)6-7-39(21)26(41)17-10-19(27(30,31)32)12-20(11-17)28(33,34)35/h1-5,9-13,21,37,40H,6-8,14-15H2/t21-/m1/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone?

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 596.96 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87825458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).