4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

C24H17ClF2N4O — CID 151917383

IUPAC4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccccc2-c2cc3nnn(CC4(O)CCC4)c3c(Cl)c2F)cc1F
InChIInChI=1S/C24H17ClF2N4O/c25-21-22(27)18(11-20-23(21)31(30-29-20)13-24(32)8-3-9-24)17-5-2-1-4-16(17)14-6-7-15(12-28)19(26)10-14/h1-2,4-7,10-11,32H,3,8-9,13H2
InChIKeySWAVBYYMBWHVNK-UHFFFAOYSA-N
MW450.88 g/mol
LogP5.48
Rot. Bonds4

About 4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 151917383) has the molecular formula C24H17ClF2N4O and a molecular weight of 450.88 g/mol. Its IUPAC name is 4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID151917383
Molecular FormulaC24H17ClF2N4O
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Name4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccccc2-c2cc3nnn(CC4(O)CCC4)c3c(Cl)c2F)cc1F
InChIInChI=1S/C24H17ClF2N4O/c25-21-22(27)18(11-20-23(21)31(30-29-20)13-24(32)8-3-9-24)17-5-2-1-4-16(17)14-6-7-15(12-28)19(26)10-14/h1-2,4-7,10-11,32H,3,8-9,13H2
InChIKeySWAVBYYMBWHVNK-UHFFFAOYSA-N
XLogP5.48
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 151917383) is 4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2ccccc2-c2cc3nnn(CC4(O)CCC4)c3c(Cl)c2F)cc1F.
What is the InChIKey of 4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is SWAVBYYMBWHVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N4O/c25-21-22(27)18(11-20-23(21)31(30-29-20)13-24(32)8-3-9-24)17-5-2-1-4-16(17)14-6-7-15(12-28)19(26)10-14/h1-2,4-7,10-11,32H,3,8-9,13H2.
What are the key properties of 4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 450.88 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-chloro-6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 151917383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).