3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea

C30H38F2N6O4 — CID 163405656

IUPAC3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
SMILESCCOc1cc([C@@H](C)NC(=O)N(CCCCc2ccccc2)C2(c3nn[nH]n3)CC(F)(F)C2)cc(OCC)c1C(C)=O
InChIInChI=1S/C30H38F2N6O4/c1-5-41-24-16-23(17-25(42-6-2)26(24)21(4)39)20(3)33-28(40)38(15-11-10-14-22-12-8-7-9-13-22)29(18-30(31,32)19-29)27-34-36-37-35-27/h7-9,12-13,16-17,20H,5-6,10-11,14-15,18-19H2,1-4H3,(H,33,40)(H,34,35,36,37)/t20-/m1/s1
InChIKeyRFMXOXYFCYKSGO-HXUWFJFHSA-N
MW584.67 g/mol
LogP5.62
Rot. Bonds14

About 3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea

3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea (PubChem CID 163405656) has the molecular formula C30H38F2N6O4 and a molecular weight of 584.67 g/mol. Its IUPAC name is 3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea.

Molecular Properties

Compound Name3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
PubChem CID163405656
Molecular FormulaC30H38F2N6O4
Molecular Weight584.67 g/mol
Exact Mass584.29
IUPAC Name3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
SMILESCCOc1cc([C@@H](C)NC(=O)N(CCCCc2ccccc2)C2(c3nn[nH]n3)CC(F)(F)C2)cc(OCC)c1C(C)=O
InChIInChI=1S/C30H38F2N6O4/c1-5-41-24-16-23(17-25(42-6-2)26(24)21(4)39)20(3)33-28(40)38(15-11-10-14-22-12-8-7-9-13-22)29(18-30(31,32)19-29)27-34-36-37-35-27/h7-9,12-13,16-17,20H,5-6,10-11,14-15,18-19H2,1-4H3,(H,33,40)(H,34,35,36,37)/t20-/m1/s1
InChIKeyRFMXOXYFCYKSGO-HXUWFJFHSA-N
XLogP5.62
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?
The IUPAC name of 3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea (CID 163405656) is 3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea.
What is the SMILES notation for 3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?
The canonical SMILES for 3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea is CCOc1cc([C@@H](C)NC(=O)N(CCCCc2ccccc2)C2(c3nn[nH]n3)CC(F)(F)C2)cc(OCC)c1C(C)=O.
What is the InChIKey of 3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?
The InChIKey is RFMXOXYFCYKSGO-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H38F2N6O4/c1-5-41-24-16-23(17-25(42-6-2)26(24)21(4)39)20(3)33-28(40)38(15-11-10-14-22-12-8-7-9-13-22)29(18-30(31,32)19-29)27-34-36-37-35-27/h7-9,12-13,16-17,20H,5-6,10-11,14-15,18-19H2,1-4H3,(H,33,40)(H,34,35,36,37)/t20-/m1/s1.
What are the key properties of 3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?
3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea has a molecular weight of 584.67 g/mol, XLogP of 5.62, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea is sourced from PubChem (CID 163405656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).