1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C28H24F6N6O3 — CID 121339565

IUPAC1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OCCC(F)(F)F
InChIInChI=1S/C28H24F6N6O3/c29-27(30,31)11-12-42-24-18(13-16-5-6-16)14-17(21-3-1-2-4-22(21)25-37-39-40-38-25)15-23(24)36-26(41)35-19-7-9-20(10-8-19)43-28(32,33)34/h1-4,7-10,14-16H,5-6,11-13H2,(H2,35,36,41)(H,37,38,39,40)
InChIKeyWFTGZPGMCZYXFF-UHFFFAOYSA-N
MW606.53 g/mol
LogP7.36
Rot. Bonds10

About 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 121339565) has the molecular formula C28H24F6N6O3 and a molecular weight of 606.53 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID121339565
Molecular FormulaC28H24F6N6O3
Molecular Weight606.53 g/mol
Exact Mass606.18
IUPAC Name1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OCCC(F)(F)F
InChIInChI=1S/C28H24F6N6O3/c29-27(30,31)11-12-42-24-18(13-16-5-6-16)14-17(21-3-1-2-4-22(21)25-37-39-40-38-25)15-23(24)36-26(41)35-19-7-9-20(10-8-19)43-28(32,33)34/h1-4,7-10,14-16H,5-6,11-13H2,(H2,35,36,41)(H,37,38,39,40)
InChIKeyWFTGZPGMCZYXFF-UHFFFAOYSA-N
XLogP7.36
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 121339565) is 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OCCC(F)(F)F.
What is the InChIKey of 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is WFTGZPGMCZYXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N6O3/c29-27(30,31)11-12-42-24-18(13-16-5-6-16)14-17(21-3-1-2-4-22(21)25-37-39-40-38-25)15-23(24)36-26(41)35-19-7-9-20(10-8-19)43-28(32,33)34/h1-4,7-10,14-16H,5-6,11-13H2,(H2,35,36,41)(H,37,38,39,40).
What are the key properties of 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 606.53 g/mol, XLogP of 7.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 121339565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).