(3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine

C20H20F6N2O — CID 58633749

IUPAC(3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C20H20F6N2O/c21-19(22,23)15-6-13(7-16(8-15)20(24,25)26)11-29-12-18(9-17(27)10-28-18)14-4-2-1-3-5-14/h1-8,17,28H,9-12,27H2/t17-,18+/m0/s1
InChIKeyFCXOIQPDGWVPNZ-ZWKOTPCHSA-N
MW418.38 g/mol
LogP4.46
Rot. Bonds5

About (3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine

(3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine (PubChem CID 58633749) has the molecular formula C20H20F6N2O and a molecular weight of 418.38 g/mol. Its IUPAC name is (3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine
PubChem CID58633749
Molecular FormulaC20H20F6N2O
Molecular Weight418.38 g/mol
Exact Mass418.15
IUPAC Name(3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C20H20F6N2O/c21-19(22,23)15-6-13(7-16(8-15)20(24,25)26)11-29-12-18(9-17(27)10-28-18)14-4-2-1-3-5-14/h1-8,17,28H,9-12,27H2/t17-,18+/m0/s1
InChIKeyFCXOIQPDGWVPNZ-ZWKOTPCHSA-N
XLogP4.46
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine
CID 19960152
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidin-2-one
CID 22960728
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenyl-1-piperidin-1-ylimidazolidin-2-one
CID 154533305
[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-oxo-4-phenylimidazolidin-1-yl]phosphonic acid
CID 10234709
(3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol
CID 15504688
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
CID 11654898
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenyl-1-(2-piperidin-1-ylethyl)imidazolidin-2-one
CID 22960743
3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)aniline
CID 143563799
(4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine
CID 101252838
2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione
CID 58592529
4-[[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24783931

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine (CID 58633749) is (3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine is N[C@@H]1CN[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.
What is the InChIKey of (3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine?
The InChIKey is FCXOIQPDGWVPNZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20F6N2O/c21-19(22,23)15-6-13(7-16(8-15)20(24,25)26)11-29-12-18(9-17(27)10-28-18)14-4-2-1-3-5-14/h1-8,17,28H,9-12,27H2/t17-,18+/m0/s1.
What are the key properties of (3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine?
(3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine has a molecular weight of 418.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine is sourced from PubChem (CID 58633749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).