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

C30H29F3N6O2 — CID 121339561

IUPAC1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-(4-cyclopropylphenyl)urea
SMILESO=C(Nc1ccc(C2CC2)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OCCC(F)(F)F
InChIInChI=1S/C30H29F3N6O2/c31-30(32,33)13-14-41-27-22(15-18-5-6-18)16-21(24-3-1-2-4-25(24)28-36-38-39-37-28)17-26(27)35-29(40)34-23-11-9-20(10-12-23)19-7-8-19/h1-4,9-12,16-19H,5-8,13-15H2,(H2,34,35,40)(H,36,37,38,39)
InChIKeyIAFHTKMBDIPUKX-UHFFFAOYSA-N
MW562.60 g/mol
LogP7.34
Rot. Bonds10

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

1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-(4-cyclopropylphenyl)urea (PubChem CID 121339561) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-(4-cyclopropylphenyl)urea.

Molecular Properties

Compound Name1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-(4-cyclopropylphenyl)urea
PubChem CID121339561
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-(4-cyclopropylphenyl)urea
SMILESO=C(Nc1ccc(C2CC2)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OCCC(F)(F)F
InChIInChI=1S/C30H29F3N6O2/c31-30(32,33)13-14-41-27-22(15-18-5-6-18)16-21(24-3-1-2-4-25(24)28-36-38-39-37-28)17-26(27)35-29(40)34-23-11-9-20(10-12-23)19-7-8-19/h1-4,9-12,16-19H,5-8,13-15H2,(H2,34,35,40)(H,36,37,38,39)
InChIKeyIAFHTKMBDIPUKX-UHFFFAOYSA-N
XLogP7.34
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-cyclopropylphenyl)urea?
The IUPAC name of 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-(4-cyclopropylphenyl)urea (CID 121339561) is 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-(4-cyclopropylphenyl)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-cyclopropylphenyl)urea?
The canonical SMILES for 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-(4-cyclopropylphenyl)urea is O=C(Nc1ccc(C2CC2)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-cyclopropylphenyl)urea?
The InChIKey is IAFHTKMBDIPUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c31-30(32,33)13-14-41-27-22(15-18-5-6-18)16-21(24-3-1-2-4-25(24)28-36-38-39-37-28)17-26(27)35-29(40)34-23-11-9-20(10-12-23)19-7-8-19/h1-4,9-12,16-19H,5-8,13-15H2,(H2,34,35,40)(H,36,37,38,39).
What are the key properties of 1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-(4-cyclopropylphenyl)urea?
1-[3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]-2-(3,3,3-trifluoropropoxy)phenyl]-3-(4-cyclopropylphenyl)urea has a molecular weight of 562.60 g/mol, XLogP of 7.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-cyclopropylphenyl)urea is sourced from PubChem (CID 121339561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).