(4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one

C20H15F6NO2 — CID 171055944

IUPAC(4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one
SMILESO=C1C=C[C@](CO)(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIInChI=1S/C20H15F6NO2/c21-19(22,23)13-8-14(20(24,25)26)10-15(9-13)27-18(11-28)7-6-16(29)17(18)12-4-2-1-3-5-12/h1-10,17,27-28H,11H2/t17-,18+/m0/s1
InChIKeyHUMAZMVEFIGHCU-ZWKOTPCHSA-N
MW415.33 g/mol
LogP4.79
Rot. Bonds4

About (4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one

(4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one (PubChem CID 171055944) has the molecular formula C20H15F6NO2 and a molecular weight of 415.33 g/mol. Its IUPAC name is (4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one
PubChem CID171055944
Molecular FormulaC20H15F6NO2
Molecular Weight415.33 g/mol
Exact Mass415.10
IUPAC Name(4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one
SMILESO=C1C=C[C@](CO)(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIInChI=1S/C20H15F6NO2/c21-19(22,23)13-8-14(20(24,25)26)10-15(9-13)27-18(11-28)7-6-16(29)17(18)12-4-2-1-3-5-12/h1-10,17,27-28H,11H2/t17-,18+/m0/s1
InChIKeyHUMAZMVEFIGHCU-ZWKOTPCHSA-N
XLogP4.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one (CID 171055944) is (4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one is O=C1C=C[C@](CO)(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one?
The InChIKey is HUMAZMVEFIGHCU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H15F6NO2/c21-19(22,23)13-8-14(20(24,25)26)10-15(9-13)27-18(11-28)7-6-16(29)17(18)12-4-2-1-3-5-12/h1-10,17,27-28H,11H2/t17-,18+/m0/s1.
What are the key properties of (4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one?
(4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one has a molecular weight of 415.33 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[3,5-bis(trifluoromethyl)anilino]-4-(hydroxymethyl)-5-phenylcyclopent-2-en-1-one is sourced from PubChem (CID 171055944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).