1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C27H29F2N5O2 — CID 71451901

IUPAC1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3F)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C27H29F2N5O2/c28-20-11-12-22(23(29)15-20)24-18-34(31-30-24)21-16-25(27(36)32-13-4-5-14-32)33(17-21)26(35)10-6-9-19-7-2-1-3-8-19/h1-3,7-8,11-12,15,18,21,25H,4-6,9-10,13-14,16-17H2/t21-,25-/m0/s1
InChIKeyGXPGTUGZWGADDE-OFVILXPXSA-N
MW493.56 g/mol
LogP4.01
Rot. Bonds7

About 1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 71451901) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID71451901
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3F)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C27H29F2N5O2/c28-20-11-12-22(23(29)15-20)24-18-34(31-30-24)21-16-25(27(36)32-13-4-5-14-32)33(17-21)26(35)10-6-9-19-7-2-1-3-8-19/h1-3,7-8,11-12,15,18,21,25H,4-6,9-10,13-14,16-17H2/t21-,25-/m0/s1
InChIKeyGXPGTUGZWGADDE-OFVILXPXSA-N
XLogP4.01
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2s,4s)-4-[4-(4-Fluorophenyl)-1,2,3-Triazol-1-Yl]-2-Pyrrolidin-1-Ylcarbonyl-Pyrrolidin-1-Yl]-4-Phenyl-Butan-1-One
CID 70789754
(2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide
CID 46830178
(3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 24754887
(2S)-1-[(2S)-2-amino-3-[4-(1-benzyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164808
(2S)-1-[(2S)-2-amino-3-[4-[1-[(2-fluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164816
(2S)-1-[(2S)-2-amino-3-[4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164818
(2S)-1-[(2S)-2-amino-3-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164941
(2S)-1-[(2S)-2-amino-3-[4-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72165085
(3S,4R)-1-cyclohexyl-3-(4-phenyltriazol-1-yl)-4-[(E)-styryl]azetidin-2-one
CID 53364311
benzyl (2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 71450087
1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 71450088
4-phenyl-1-[(2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 71451900

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 71451901) is 1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)cc3F)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is GXPGTUGZWGADDE-OFVILXPXSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c28-20-11-12-22(23(29)15-20)24-18-34(31-30-24)21-16-25(27(36)32-13-4-5-14-32)33(17-21)26(35)10-6-9-19-7-2-1-3-8-19/h1-3,7-8,11-12,15,18,21,25H,4-6,9-10,13-14,16-17H2/t21-,25-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 493.56 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 71451901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).