[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol

C21H20F3NO — CID 24777092

IUPAC[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1[C@H](C#Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO/c22-21(23,24)18-11-9-17(10-12-18)20(25-14-4-7-19(25)15-26)13-8-16-5-2-1-3-6-16/h1-3,5-6,9-12,19-20,26H,4,7,14-15H2/t19-,20+/m0/s1
InChIKeyUCVQPDGYRUUBDN-VQTJNVASSA-N
MW359.39 g/mol
LogP4.25
Rot. Bonds3

About [(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol

[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol (PubChem CID 24777092) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is [(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol
PubChem CID24777092
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1[C@H](C#Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO/c22-21(23,24)18-11-9-17(10-12-18)20(25-14-4-7-19(25)15-26)13-8-16-5-2-1-3-6-16/h1-3,5-6,9-12,19-20,26H,4,7,14-15H2/t19-,20+/m0/s1
InChIKeyUCVQPDGYRUUBDN-VQTJNVASSA-N
XLogP4.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(1S)-1-(4-tert-butylphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 101460713
[(2S)-1-[(1S)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 138979034
[(2S)-1-[(1S)-1-(3-chlorophenyl)-3-phenylprop-2-ynyl]pyrrolidin-2-yl]methanol
CID 25215298
(2R)-1-(1,3-diphenylprop-2-ynyl)-2-(methoxymethyl)piperidine
CID 25150487
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742
3-[(1S)-1-[(2S)-2-(azidomethyl)pyrrolidin-1-yl]-3-phenylprop-2-ynyl]benzonitrile
CID 71762193
[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]methanol
CID 62339387
[(2R)-1-(1-phenylethyl)piperidin-2-yl]methanol
CID 139769246
N-methyl-1-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-yl]methanamine
CID 115316141
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
1-[[2-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5162124
methyl (2S)-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 51003072

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol (CID 24777092) is [(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1[C@H](C#Cc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol?
The InChIKey is UCVQPDGYRUUBDN-VQTJNVASSA-N. The full InChI is InChI=1S/C21H20F3NO/c22-21(23,24)18-11-9-17(10-12-18)20(25-14-4-7-19(25)15-26)13-8-16-5-2-1-3-6-16/h1-3,5-6,9-12,19-20,26H,4,7,14-15H2/t19-,20+/m0/s1.
What are the key properties of [(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol has a molecular weight of 359.39 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 24777092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).