(3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C20H27F3N4O2S — CID 90406075

IUPAC(3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCCCCC(F)(F)CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H27F3N4O2S/c1-3-4-9-20(22,23)13-24-18-11-27(30(28,29)19-12-26(2)14-25-19)10-17(18)15-5-7-16(21)8-6-15/h5-8,12,14,17-18,24H,3-4,9-11,13H2,1-2H3/t17-,18+/m1/s1
InChIKeyKKMSUWHCAMWWTH-MSOLQXFVSA-N
MW444.52 g/mol
LogP3.13
Rot. Bonds9

About (3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90406075) has the molecular formula C20H27F3N4O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is (3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90406075
Molecular FormulaC20H27F3N4O2S
Molecular Weight444.52 g/mol
Exact Mass444.18
IUPAC Name(3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCCCCC(F)(F)CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H27F3N4O2S/c1-3-4-9-20(22,23)13-24-18-11-27(30(28,29)19-12-26(2)14-25-19)10-17(18)15-5-7-16(21)8-6-15/h5-8,12,14,17-18,24H,3-4,9-11,13H2,1-2H3/t17-,18+/m1/s1
InChIKeyKKMSUWHCAMWWTH-MSOLQXFVSA-N
XLogP3.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90406075) is (3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is CCCCC(F)(F)CN[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is KKMSUWHCAMWWTH-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H27F3N4O2S/c1-3-4-9-20(22,23)13-24-18-11-27(30(28,29)19-12-26(2)14-25-19)10-17(18)15-5-7-16(21)8-6-15/h5-8,12,14,17-18,24H,3-4,9-11,13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 444.52 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2,2-difluorohexyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90406075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).