1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea

C24H32FN7O — CID 90462695

IUPAC1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea
SMILESCC(C)CN(CC(C)C)c1ccc(CCc2nn[nH]n2)cc1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H32FN7O/c1-16(2)14-32(15-17(3)4)22-11-5-18(6-12-23-28-30-31-29-23)13-21(22)27-24(33)26-20-9-7-19(25)8-10-20/h5,7-11,13,16-17H,6,12,14-15H2,1-4H3,(H2,26,27,33)(H,28,29,30,31)
InChIKeyQVCVCNLISJKIIE-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.89
Rot. Bonds10

About 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea

1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 90462695) has the molecular formula C24H32FN7O and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea
PubChem CID90462695
Molecular FormulaC24H32FN7O
Molecular Weight453.57 g/mol
Exact Mass453.27
IUPAC Name1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea
SMILESCC(C)CN(CC(C)C)c1ccc(CCc2nn[nH]n2)cc1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H32FN7O/c1-16(2)14-32(15-17(3)4)22-11-5-18(6-12-23-28-30-31-29-23)13-21(22)27-24(33)26-20-9-7-19(25)8-10-20/h5,7-11,13,16-17H,6,12,14-15H2,1-4H3,(H2,26,27,33)(H,28,29,30,31)
InChIKeyQVCVCNLISJKIIE-UHFFFAOYSA-N
XLogP4.89
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea (CID 90462695) is 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea is CC(C)CN(CC(C)C)c1ccc(CCc2nn[nH]n2)cc1NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is QVCVCNLISJKIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O/c1-16(2)14-32(15-17(3)4)22-11-5-18(6-12-23-28-30-31-29-23)13-21(22)27-24(33)26-20-9-7-19(25)8-10-20/h5,7-11,13,16-17H,6,12,14-15H2,1-4H3,(H2,26,27,33)(H,28,29,30,31).
What are the key properties of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea?
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 453.57 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 90462695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).