1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea

C30H40F2N6O4 — CID 175217333

IUPAC1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
SMILESCCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2(c3nn[nH]n3)CC(F)(F)C2)cc(OCC)c1C(C)O
InChIInChI=1S/C30H40F2N6O4/c1-5-41-24-16-23(17-25(42-6-2)26(24)21(4)39)20(3)38(15-11-10-14-22-12-8-7-9-13-22)28(40)33-29(18-30(31,32)19-29)27-34-36-37-35-27/h7-9,12-13,16-17,20-21,39H,5-6,10-11,14-15,18-19H2,1-4H3,(H,33,40)(H,34,35,36,37)
InChIKeyDSOBPLGPJSSCGW-UHFFFAOYSA-N
MW586.68 g/mol
LogP5.47
Rot. Bonds14

About 1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea

1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea (PubChem CID 175217333) has the molecular formula C30H40F2N6O4 and a molecular weight of 586.68 g/mol. Its IUPAC name is 1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
PubChem CID175217333
Molecular FormulaC30H40F2N6O4
Molecular Weight586.68 g/mol
Exact Mass586.31
IUPAC Name1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
SMILESCCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2(c3nn[nH]n3)CC(F)(F)C2)cc(OCC)c1C(C)O
InChIInChI=1S/C30H40F2N6O4/c1-5-41-24-16-23(17-25(42-6-2)26(24)21(4)39)20(3)38(15-11-10-14-22-12-8-7-9-13-22)28(40)33-29(18-30(31,32)19-29)27-34-36-37-35-27/h7-9,12-13,16-17,20-21,39H,5-6,10-11,14-15,18-19H2,1-4H3,(H,33,40)(H,34,35,36,37)
InChIKeyDSOBPLGPJSSCGW-UHFFFAOYSA-N
XLogP5.47
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 55.47
H-Bond Donors ≤ 53
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 1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?
The IUPAC name of 1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea (CID 175217333) is 1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?
The canonical SMILES for 1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea is CCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2(c3nn[nH]n3)CC(F)(F)C2)cc(OCC)c1C(C)O.
What is the InChIKey of 1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?
The InChIKey is DSOBPLGPJSSCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N6O4/c1-5-41-24-16-23(17-25(42-6-2)26(24)21(4)39)20(3)38(15-11-10-14-22-12-8-7-9-13-22)28(40)33-29(18-30(31,32)19-29)27-34-36-37-35-27/h7-9,12-13,16-17,20-21,39H,5-6,10-11,14-15,18-19H2,1-4H3,(H,33,40)(H,34,35,36,37).
What are the key properties of 1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?
1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea has a molecular weight of 586.68 g/mol, XLogP of 5.47, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea is sourced from PubChem (CID 175217333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).