1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea

C19H15F7N6O — CID 146076701

IUPAC1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea
SMILESCc1nnnn1-c1cc(NC(=O)NC(CC(F)(F)F)c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C19H15F7N6O/c1-10-29-30-31-32(10)16-8-13(6-7-14(16)20)27-17(33)28-15(9-18(21,22)23)11-2-4-12(5-3-11)19(24,25)26/h2-8,15H,9H2,1H3,(H2,27,28,33)
InChIKeyZLBNRVLKSGHDGE-UHFFFAOYSA-N
MW476.36 g/mol
LogP4.94
Rot. Bonds5

About 1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea

1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea (PubChem CID 146076701) has the molecular formula C19H15F7N6O and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea
PubChem CID146076701
Molecular FormulaC19H15F7N6O
Molecular Weight476.36 g/mol
Exact Mass476.12
IUPAC Name1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea
SMILESCc1nnnn1-c1cc(NC(=O)NC(CC(F)(F)F)c2ccc(C(F)(F)F)cc2)ccc1F
InChIInChI=1S/C19H15F7N6O/c1-10-29-30-31-32(10)16-8-13(6-7-14(16)20)27-17(33)28-15(9-18(21,22)23)11-2-4-12(5-3-11)19(24,25)26/h2-8,15H,9H2,1H3,(H2,27,28,33)
InChIKeyZLBNRVLKSGHDGE-UHFFFAOYSA-N
XLogP4.94
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea?
The IUPAC name of 1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea (CID 146076701) is 1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea?
The canonical SMILES for 1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea is Cc1nnnn1-c1cc(NC(=O)NC(CC(F)(F)F)c2ccc(C(F)(F)F)cc2)ccc1F.
What is the InChIKey of 1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea?
The InChIKey is ZLBNRVLKSGHDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F7N6O/c1-10-29-30-31-32(10)16-8-13(6-7-14(16)20)27-17(33)28-15(9-18(21,22)23)11-2-4-12(5-3-11)19(24,25)26/h2-8,15H,9H2,1H3,(H2,27,28,33).
What are the key properties of 1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea?
1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea has a molecular weight of 476.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]urea is sourced from PubChem (CID 146076701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).