(3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone

C24H24F2N4O — CID 171354472

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone
SMILESO=C([C@H]1CC[C@@H](n2cc(-c3ccc(-c4ccccc4)cc3)nn2)C1)N1CCC(F)(F)C1
InChIInChI=1S/C24H24F2N4O/c25-24(26)12-13-29(16-24)23(31)20-10-11-21(14-20)30-15-22(27-28-30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,15,20-21H,10-14,16H2/t20-,21+/m0/s1
InChIKeyZIKKMCYAVPHJKI-LEWJYISDSA-N
MW422.48 g/mol
LogP4.82
Rot. Bonds4

About (3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone

(3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone (PubChem CID 171354472) has the molecular formula C24H24F2N4O and a molecular weight of 422.48 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone
PubChem CID171354472
Molecular FormulaC24H24F2N4O
Molecular Weight422.48 g/mol
Exact Mass422.19
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone
SMILESO=C([C@H]1CC[C@@H](n2cc(-c3ccc(-c4ccccc4)cc3)nn2)C1)N1CCC(F)(F)C1
InChIInChI=1S/C24H24F2N4O/c25-24(26)12-13-29(16-24)23(31)20-10-11-21(14-20)30-15-22(27-28-30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,15,20-21H,10-14,16H2/t20-,21+/m0/s1
InChIKeyZIKKMCYAVPHJKI-LEWJYISDSA-N
XLogP4.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone (CID 171354472) is (3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone is O=C([C@H]1CC[C@@H](n2cc(-c3ccc(-c4ccccc4)cc3)nn2)C1)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone?
The InChIKey is ZIKKMCYAVPHJKI-LEWJYISDSA-N. The full InChI is InChI=1S/C24H24F2N4O/c25-24(26)12-13-29(16-24)23(31)20-10-11-21(14-20)30-15-22(27-28-30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,15,20-21H,10-14,16H2/t20-,21+/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone has a molecular weight of 422.48 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(1S,3R)-3-[4-(4-phenylphenyl)triazol-1-yl]cyclopentyl]methanone is sourced from PubChem (CID 171354472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).