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

C27H30ClN5O2 — CID 71459090

IUPAC1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(-c3ccccc3Cl)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C27H30ClN5O2/c28-23-13-5-4-12-22(23)24-19-33(30-29-24)21-17-25(27(35)31-15-6-7-16-31)32(18-21)26(34)14-8-11-20-9-2-1-3-10-20/h1-5,9-10,12-13,19,21,25H,6-8,11,14-18H2/t21-,25-/m0/s1
InChIKeyNGVSKMRZCNELBT-OFVILXPXSA-N
MW492.02 g/mol
LogP4.39
Rot. Bonds7

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

1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 71459090) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID71459090
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC Name1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(-c3ccccc3Cl)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C27H30ClN5O2/c28-23-13-5-4-12-22(23)24-19-33(30-29-24)21-17-25(27(35)31-15-6-7-16-31)32(18-21)26(34)14-8-11-20-9-2-1-3-10-20/h1-5,9-10,12-13,19,21,25H,6-8,11,14-18H2/t21-,25-/m0/s1
InChIKeyNGVSKMRZCNELBT-OFVILXPXSA-N
XLogP4.39
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 71459090) is 1-[(2S,4S)-4-[4-(2-chlorophenyl)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-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C([C@@H]1C[C@H](n2cc(-c3ccccc3Cl)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is NGVSKMRZCNELBT-OFVILXPXSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c28-23-13-5-4-12-22(23)24-19-33(30-29-24)21-17-25(27(35)31-15-6-7-16-31)32(18-21)26(34)14-8-11-20-9-2-1-3-10-20/h1-5,9-10,12-13,19,21,25H,6-8,11,14-18H2/t21-,25-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 492.02 g/mol, XLogP of 4.39, 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-chlorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 71459090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).