BITNDLCNBABLMR-NEMIXNJBSA-N

C₂₇H₃₂F₃NO₄ — CID 147090783

About BITNDLCNBABLMR-NEMIXNJBSA-N

BITNDLCNBABLMR-NEMIXNJBSA-N (PubChem CID 147090783) has the molecular formula C₂₇H₃₂F₃NO₄ and a molecular weight of 491.55 g/mol. Its IUPAC name is [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone.

Molecular Properties

• Compound Name: BITNDLCNBABLMR-NEMIXNJBSA-N
• PubChem CID: 147090783
• Molecular Formula: C₂₇H₃₂F₃NO₄
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.23
• IUPAC Name: [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone
• SMILES: CC1CCC(Oc2ccc3cc(C(=O)N4C5CCC4CC(C(O)O)C5)ccc3c2C(F)(F)F)CC1
• InChI: InChI=1S/C27H32F3NO4/c1-15-2-8-21(9-3-15)35-23-11-5-16-12-17(4-10-22(16)24(23)27(28,29)30)25(32)31-19-6-7-20(31)14-18(13-19)26(33)34/h4-5,10-12,15,18-21,26,33-34H,2-3,6-9,13-14H2,1H3
• InChIKey: BITNDLCNBABLMR-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of BITNDLCNBABLMR-NEMIXNJBSA-N?

The IUPAC name of BITNDLCNBABLMR-NEMIXNJBSA-N (CID 147090783) is [3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone.

What is the SMILES notation for BITNDLCNBABLMR-NEMIXNJBSA-N?

The canonical SMILES for BITNDLCNBABLMR-NEMIXNJBSA-N is CC1CCC(Oc2ccc3cc(C(=O)N4C5CCC4CC(C(O)O)C5)ccc3c2C(F)(F)F)CC1.

What is the InChIKey of BITNDLCNBABLMR-NEMIXNJBSA-N?

The InChIKey is BITNDLCNBABLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO4/c1-15-2-8-21(9-3-15)35-23-11-5-16-12-17(4-10-22(16)24(23)27(28,29)30)25(32)31-19-6-7-20(31)14-18(13-19)26(33)34/h4-5,10-12,15,18-21,26,33-34H,2-3,6-9,13-14H2,1H3.

What are the key properties of BITNDLCNBABLMR-NEMIXNJBSA-N?

BITNDLCNBABLMR-NEMIXNJBSA-N has a molecular weight of 491.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for BITNDLCNBABLMR-NEMIXNJBSA-N is sourced from PubChem (CID 147090783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147090783 — identifiers, structure, computed properties (public domain)

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