1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea

C31H30N6O2 — CID 23872066

IUPAC1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea
SMILESO=C(Nc1ccccc1)N(Cc1ccc(CO)cc1)[C@@H](Cc1ccccc1)Cn1cc(-c2ccccn2)nn1
InChIInChI=1S/C31H30N6O2/c38-23-26-16-14-25(15-17-26)20-37(31(39)33-27-11-5-2-6-12-27)28(19-24-9-3-1-4-10-24)21-36-22-30(34-35-36)29-13-7-8-18-32-29/h1-18,22,28,38H,19-21,23H2,(H,33,39)/t28-/m0/s1
InChIKeyPGIQEZUBAIAXDC-NDEPHWFRSA-N
MW518.62 g/mol
LogP5.18
Rot. Bonds10

About 1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea

1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea (PubChem CID 23872066) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea
PubChem CID23872066
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC Name1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea
SMILESO=C(Nc1ccccc1)N(Cc1ccc(CO)cc1)[C@@H](Cc1ccccc1)Cn1cc(-c2ccccn2)nn1
InChIInChI=1S/C31H30N6O2/c38-23-26-16-14-25(15-17-26)20-37(31(39)33-27-11-5-2-6-12-27)28(19-24-9-3-1-4-10-24)21-36-22-30(34-35-36)29-13-7-8-18-32-29/h1-18,22,28,38H,19-21,23H2,(H,33,39)/t28-/m0/s1
InChIKeyPGIQEZUBAIAXDC-NDEPHWFRSA-N
XLogP5.18
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea (CID 23872066) is 1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea is O=C(Nc1ccccc1)N(Cc1ccc(CO)cc1)[C@@H](Cc1ccccc1)Cn1cc(-c2ccccn2)nn1.
What is the InChIKey of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea?
The InChIKey is PGIQEZUBAIAXDC-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30N6O2/c38-23-26-16-14-25(15-17-26)20-37(31(39)33-27-11-5-2-6-12-27)28(19-24-9-3-1-4-10-24)21-36-22-30(34-35-36)29-13-7-8-18-32-29/h1-18,22,28,38H,19-21,23H2,(H,33,39)/t28-/m0/s1.
What are the key properties of 1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea?
1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea has a molecular weight of 518.62 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(hydroxymethyl)phenyl]methyl]-3-phenyl-1-[(2S)-1-phenyl-3-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 23872066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).