(3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine

C22H21F2NOS — CID 46956002

IUPAC(3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine
SMILESFc1ccc(CN(Cc2ccsc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21F2NOS/c23-19-5-1-16(2-6-19)11-25(12-17-9-10-27-15-17)22-14-26-13-21(22)18-3-7-20(24)8-4-18/h1-10,15,21-22H,11-14H2/t21-,22+/m0/s1
InChIKeyYUMQYOQKUHZBOX-FCHUYYIVSA-N
MW385.48 g/mol
LogP5.21
Rot. Bonds6

About (3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine

(3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine (PubChem CID 46956002) has the molecular formula C22H21F2NOS and a molecular weight of 385.48 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine
PubChem CID46956002
Molecular FormulaC22H21F2NOS
Molecular Weight385.48 g/mol
Exact Mass385.13
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine
SMILESFc1ccc(CN(Cc2ccsc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21F2NOS/c23-19-5-1-16(2-6-19)11-25(12-17-9-10-27-15-17)22-14-26-13-21(22)18-3-7-20(24)8-4-18/h1-10,15,21-22H,11-14H2/t21-,22+/m0/s1
InChIKeyYUMQYOQKUHZBOX-FCHUYYIVSA-N
XLogP5.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine (CID 46956002) is (3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine is Fc1ccc(CN(Cc2ccsc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine?
The InChIKey is YUMQYOQKUHZBOX-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H21F2NOS/c23-19-5-1-16(2-6-19)11-25(12-17-9-10-27-15-17)22-14-26-13-21(22)18-3-7-20(24)8-4-18/h1-10,15,21-22H,11-14H2/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine?
(3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine has a molecular weight of 385.48 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(thiophen-3-ylmethyl)oxolan-3-amine is sourced from PubChem (CID 46956002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).