[(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol

C20H22F3NO2 — CID 67092852

IUPAC[(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol
SMILESCc1ccccc1COc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CO)cc1
InChIInChI=1S/C20H22F3NO2/c1-14-4-2-3-5-15(14)13-26-19-8-6-17(7-9-19)24-11-16(20(21,22)23)10-18(24)12-25/h2-9,16,18,25H,10-13H2,1H3/t16-,18-/m0/s1
InChIKeyFERZPPCWIBAQPO-WMZOPIPTSA-N
MW365.40 g/mol
LogP4.32
Rot. Bonds5

About [(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol

[(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol (PubChem CID 67092852) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is [(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol
PubChem CID67092852
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name[(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol
SMILESCc1ccccc1COc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CO)cc1
InChIInChI=1S/C20H22F3NO2/c1-14-4-2-3-5-15(14)13-26-19-8-6-17(7-9-19)24-11-16(20(21,22)23)10-18(24)12-25/h2-9,16,18,25H,10-13H2,1H3/t16-,18-/m0/s1
InChIKeyFERZPPCWIBAQPO-WMZOPIPTSA-N
XLogP4.32
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218710
methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate
CID 67085769
3-[4-[[2-(1,1-difluoroethyl)-6-methylphenyl]methoxy]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 174303112
4-[(2-methylphenyl)methoxy]benzenesulfonamide
CID 43164522
2-(aminomethyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]propan-1-ol
CID 83977208
N-[1-[4-[(2-methylphenyl)methoxy]phenyl]ethylidene]hydroxylamine
CID 74598649
N-[4-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 7642527
1-[4-[(2-methylphenyl)methoxy]phenyl]propan-2-ol
CID 115496013
[(2S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methanol
CID 170901141
N-[[4-[(2-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 39366709
ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
CID 156774572
tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
CID 166525697

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol (CID 67092852) is [(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol is Cc1ccccc1COc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CO)cc1.
What is the InChIKey of [(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol?
The InChIKey is FERZPPCWIBAQPO-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-14-4-2-3-5-15(14)13-26-19-8-6-17(7-9-19)24-11-16(20(21,22)23)10-18(24)12-25/h2-9,16,18,25H,10-13H2,1H3/t16-,18-/m0/s1.
What are the key properties of [(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol?
[(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol has a molecular weight of 365.40 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 67092852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).