1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea

C30H30F6N6O2 — CID 58897878

IUPAC1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea
SMILESCn1nnnc1CCCCCNC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C30H30F6N6O2/c1-42-26(39-40-41-42)10-6-3-7-15-37-28(43)38-29(19-20-8-4-2-5-9-20,21-11-13-23(31)14-12-21)22-16-24(32)18-25(17-22)44-30(35,36)27(33)34/h2,4-5,8-9,11-14,16-18,27H,3,6-7,10,15,19H2,1H3,(H2,37,38,43)/t29-/m1/s1
InChIKeyAWWDNNNFQIZUJN-GDLZYMKVSA-N
MW620.60 g/mol
LogP5.92
Rot. Bonds14

About 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea (PubChem CID 58897878) has the molecular formula C30H30F6N6O2 and a molecular weight of 620.60 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea
PubChem CID58897878
Molecular FormulaC30H30F6N6O2
Molecular Weight620.60 g/mol
Exact Mass620.23
IUPAC Name1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea
SMILESCn1nnnc1CCCCCNC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C30H30F6N6O2/c1-42-26(39-40-41-42)10-6-3-7-15-37-28(43)38-29(19-20-8-4-2-5-9-20,21-11-13-23(31)14-12-21)22-16-24(32)18-25(17-22)44-30(35,36)27(33)34/h2,4-5,8-9,11-14,16-18,27H,3,6-7,10,15,19H2,1H3,(H2,37,38,43)/t29-/m1/s1
InChIKeyAWWDNNNFQIZUJN-GDLZYMKVSA-N
XLogP5.92
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea (CID 58897878) is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea is Cn1nnnc1CCCCCNC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea?
The InChIKey is AWWDNNNFQIZUJN-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30F6N6O2/c1-42-26(39-40-41-42)10-6-3-7-15-37-28(43)38-29(19-20-8-4-2-5-9-20,21-11-13-23(31)14-12-21)22-16-24(32)18-25(17-22)44-30(35,36)27(33)34/h2,4-5,8-9,11-14,16-18,27H,3,6-7,10,15,19H2,1H3,(H2,37,38,43)/t29-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea?
1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea has a molecular weight of 620.60 g/mol, XLogP of 5.92, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea is sourced from PubChem (CID 58897878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).