(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide

C31H25F7N2O2 — CID 153313907

IUPAC(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)Nc2cccc3ccccc23)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H25F7N2O2/c1-28(21-13-15-23(32)16-14-21)18-40(27(41)39-26-8-4-6-19-5-2-3-7-24(19)26)17-25(28)20-9-11-22(12-10-20)29(42,30(33,34)35)31(36,37)38/h2-16,25,42H,17-18H2,1H3,(H,39,41)/t25-,28+/m0/s1
InChIKeyGAZQDJIKAVUODY-LBNVMWSVSA-N
MW590.54 g/mol
LogP7.88
Rot. Bonds4

About (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide

(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide (PubChem CID 153313907) has the molecular formula C31H25F7N2O2 and a molecular weight of 590.54 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-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide
PubChem CID153313907
Molecular FormulaC31H25F7N2O2
Molecular Weight590.54 g/mol
Exact Mass590.18
IUPAC Name(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)Nc2cccc3ccccc23)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H25F7N2O2/c1-28(21-13-15-23(32)16-14-21)18-40(27(41)39-26-8-4-6-19-5-2-3-7-24(19)26)17-25(28)20-9-11-22(12-10-20)29(42,30(33,34)35)31(36,37)38/h2-16,25,42H,17-18H2,1H3,(H,39,41)/t25-,28+/m0/s1
InChIKeyGAZQDJIKAVUODY-LBNVMWSVSA-N
XLogP7.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.54
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide (CID 153313907) is (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide.
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-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide is C[C@]1(c2ccc(F)cc2)CN(C(=O)Nc2cccc3ccccc23)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-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide?
The InChIKey is GAZQDJIKAVUODY-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H25F7N2O2/c1-28(21-13-15-23(32)16-14-21)18-40(27(41)39-26-8-4-6-19-5-2-3-7-24(19)26)17-25(28)20-9-11-22(12-10-20)29(42,30(33,34)35)31(36,37)38/h2-16,25,42H,17-18H2,1H3,(H,39,41)/t25-,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-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide?
(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide has a molecular weight of 590.54 g/mol, XLogP of 7.88, 4 rotatable bonds, 2 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-methyl-N-naphthalen-1-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 153313907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).