[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone

C31H28F7NO2 — CID 147488365

IUPAC[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCc3ccccc3C2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H28F7NO2/c1-28(23-12-14-25(32)15-13-23)18-39(27(40)22-7-6-19-4-2-3-5-21(19)16-22)17-26(28)20-8-10-24(11-9-20)29(41,30(33,34)35)31(36,37)38/h2-5,8-15,22,26,41H,6-7,16-18H2,1H3/t22?,26-,28+/m0/s1
InChIKeyFFAGJXWGRYREAM-SDKBWILHSA-N
MW579.56 g/mol
LogP6.83
Rot. Bonds4

About [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone

[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone (PubChem CID 147488365) has the molecular formula C31H28F7NO2 and a molecular weight of 579.56 g/mol. Its IUPAC name is [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
PubChem CID147488365
Molecular FormulaC31H28F7NO2
Molecular Weight579.56 g/mol
Exact Mass579.20
IUPAC Name[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCc3ccccc3C2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H28F7NO2/c1-28(23-12-14-25(32)15-13-23)18-39(27(40)22-7-6-19-4-2-3-5-21(19)16-22)17-26(28)20-8-10-24(11-9-20)29(41,30(33,34)35)31(36,37)38/h2-5,8-15,22,26,41H,6-7,16-18H2,1H3/t22?,26-,28+/m0/s1
InChIKeyFFAGJXWGRYREAM-SDKBWILHSA-N
XLogP6.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.56
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone (CID 147488365) is [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone is C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCc3ccccc3C2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is FFAGJXWGRYREAM-SDKBWILHSA-N. The full InChI is InChI=1S/C31H28F7NO2/c1-28(23-12-14-25(32)15-13-23)18-39(27(40)22-7-6-19-4-2-3-5-21(19)16-22)17-26(28)20-8-10-24(11-9-20)29(41,30(33,34)35)31(36,37)38/h2-5,8-15,22,26,41H,6-7,16-18H2,1H3/t22?,26-,28+/m0/s1.
What are the key properties of [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 579.56 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 147488365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).