1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C31H33F6N3O3 — CID 87824065

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 87824065) has the molecular formula C31H33F6N3O3 and a molecular weight of 609.61 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 87824065
• Molecular Formula: C31H33F6N3O3
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.24
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(C=CN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H33F6N3O3/c32-30(33,34)22-15-21(16-23(17-22)31(35,36)37)27(41)7-12-39-13-8-29(43,9-14-39)28(42)19-40-10-5-20(6-11-40)25-18-38-26-4-2-1-3-24(25)26/h1-4,7,12,15-18,20,28,38,42-43H,5-6,8-11,13-14,19H2
• InChIKey: YWZKNAYGHOCZAE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 79.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 87824065) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is O=C(C=CN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is YWZKNAYGHOCZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N3O3/c32-30(33,34)22-15-21(16-23(17-22)31(35,36)37)27(41)7-12-39-13-8-29(43,9-14-39)28(42)19-40-10-5-20(6-11-40)25-18-38-26-4-2-1-3-24(25)26/h1-4,7,12,15-18,20,28,38,42-43H,5-6,8-11,13-14,19H2.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 609.61 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 87824065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).