1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea

C22H28FN7O — CID 130331326

IUPAC1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea
SMILESCc1cc(F)ccc1NC(=O)Nc1cc(C(C)c2nn[nH]n2)ccc1N(C)CC(C)C
InChIInChI=1S/C22H28FN7O/c1-13(2)12-30(5)20-9-6-16(15(4)21-26-28-29-27-21)11-19(20)25-22(31)24-18-8-7-17(23)10-14(18)3/h6-11,13,15H,12H2,1-5H3,(H2,24,25,31)(H,26,27,28,29)
InChIKeyITBWDPFTALMNMK-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.54
Rot. Bonds7

About 1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea

1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea (PubChem CID 130331326) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea
PubChem CID130331326
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea
SMILESCc1cc(F)ccc1NC(=O)Nc1cc(C(C)c2nn[nH]n2)ccc1N(C)CC(C)C
InChIInChI=1S/C22H28FN7O/c1-13(2)12-30(5)20-9-6-16(15(4)21-26-28-29-27-21)11-19(20)25-22(31)24-18-8-7-17(23)10-14(18)3/h6-11,13,15H,12H2,1-5H3,(H2,24,25,31)(H,26,27,28,29)
InChIKeyITBWDPFTALMNMK-UHFFFAOYSA-N
XLogP4.54
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea (CID 130331326) is 1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea is Cc1cc(F)ccc1NC(=O)Nc1cc(C(C)c2nn[nH]n2)ccc1N(C)CC(C)C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea?
The InChIKey is ITBWDPFTALMNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O/c1-13(2)12-30(5)20-9-6-16(15(4)21-26-28-29-27-21)11-19(20)25-22(31)24-18-8-7-17(23)10-14(18)3/h6-11,13,15H,12H2,1-5H3,(H2,24,25,31)(H,26,27,28,29).
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea?
1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea has a molecular weight of 425.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-[2-[methyl(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)ethyl]phenyl]urea is sourced from PubChem (CID 130331326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).