1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea

C23H28F3N7O — CID 130331068

IUPAC1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea
SMILESCC(C)CN(CC(C)C)c1c(F)cc(Cc2nn[nH]n2)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C23H28F3N7O/c1-13(2)11-33(12-14(3)4)22-18(26)7-15(9-21-29-31-32-30-21)8-20(22)28-23(34)27-19-6-5-16(24)10-17(19)25/h5-8,10,13-14H,9,11-12H2,1-4H3,(H2,27,28,34)(H,29,30,31,32)
InChIKeyQXLLHKVFYRKDDH-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.97
Rot. Bonds9

About 1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea

1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 130331068) has the molecular formula C23H28F3N7O and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea
PubChem CID130331068
Molecular FormulaC23H28F3N7O
Molecular Weight475.52 g/mol
Exact Mass475.23
IUPAC Name1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea
SMILESCC(C)CN(CC(C)C)c1c(F)cc(Cc2nn[nH]n2)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C23H28F3N7O/c1-13(2)11-33(12-14(3)4)22-18(26)7-15(9-21-29-31-32-30-21)8-20(22)28-23(34)27-19-6-5-16(24)10-17(19)25/h5-8,10,13-14H,9,11-12H2,1-4H3,(H2,27,28,34)(H,29,30,31,32)
InChIKeyQXLLHKVFYRKDDH-UHFFFAOYSA-N
XLogP4.97
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.97
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]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea (CID 130331068) is 1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea is CC(C)CN(CC(C)C)c1c(F)cc(Cc2nn[nH]n2)cc1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is QXLLHKVFYRKDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O/c1-13(2)11-33(12-14(3)4)22-18(26)7-15(9-21-29-31-32-30-21)8-20(22)28-23(34)27-19-6-5-16(24)10-17(19)25/h5-8,10,13-14H,9,11-12H2,1-4H3,(H2,27,28,34)(H,29,30,31,32).
What are the key properties of 1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea?
1-[2-[bis(2-methylpropyl)amino]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 475.52 g/mol, XLogP of 4.97, 9 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]-3-fluoro-5-(2H-tetrazol-5-ylmethyl)phenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 130331068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).