[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C24H22F3N3O3 — CID 59492511

IUPAC[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCn1cc(-c2cc(C(=O)N3CCC(CO)C3)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C24H22F3N3O3/c1-29-12-16(10-28-29)18-8-15(22(32)30-7-6-14(11-30)13-31)9-20-21(18)17-4-2-3-5-19(17)23(20,33)24(25,26)27/h2-5,8-10,12,14,31,33H,6-7,11,13H2,1H3
InChIKeySIAYIOGQOIUJHM-UHFFFAOYSA-N
MW457.45 g/mol
LogP3.32
Rot. Bonds3

About [9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 59492511) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is [9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID59492511
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCn1cc(-c2cc(C(=O)N3CCC(CO)C3)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C24H22F3N3O3/c1-29-12-16(10-28-29)18-8-15(22(32)30-7-6-14(11-30)13-31)9-20-21(18)17-4-2-3-5-19(17)23(20,33)24(25,26)27/h2-5,8-10,12,14,31,33H,6-7,11,13H2,1H3
InChIKeySIAYIOGQOIUJHM-UHFFFAOYSA-N
XLogP3.32
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 59492511) is [9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cn1cc(-c2cc(C(=O)N3CCC(CO)C3)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of [9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SIAYIOGQOIUJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-29-12-16(10-28-29)18-8-15(22(32)30-7-6-14(11-30)13-31)9-20-21(18)17-4-2-3-5-19(17)23(20,33)24(25,26)27/h2-5,8-10,12,14,31,33H,6-7,11,13H2,1H3.
What are the key properties of [9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 457.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59492511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).