[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone

C30H18ClF6N3O — CID 59644536

IUPAC[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)c1ccccc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C30H18ClF6N3O/c31-25-13-7-6-12-24(25)28(41)23-11-5-4-10-22(23)26-27(19-8-2-1-3-9-19)40(39-38-26)17-18-14-20(29(32,33)34)16-21(15-18)30(35,36)37/h1-16H,17H2
InChIKeyHRWYTOSFWSTITF-UHFFFAOYSA-N
MW585.94 g/mol
LogP8.58
Rot. Bonds6

About [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone

[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone (PubChem CID 59644536) has the molecular formula C30H18ClF6N3O and a molecular weight of 585.94 g/mol. Its IUPAC name is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone
PubChem CID59644536
Molecular FormulaC30H18ClF6N3O
Molecular Weight585.94 g/mol
Exact Mass585.10
IUPAC Name[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)c1ccccc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C30H18ClF6N3O/c31-25-13-7-6-12-24(25)28(41)23-11-5-4-10-22(23)26-27(19-8-2-1-3-9-19)40(39-38-26)17-18-14-20(29(32,33)34)16-21(15-18)30(35,36)37/h1-16H,17H2
InChIKeyHRWYTOSFWSTITF-UHFFFAOYSA-N
XLogP8.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.94
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone (CID 59644536) is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)c1ccccc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The InChIKey is HRWYTOSFWSTITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF6N3O/c31-25-13-7-6-12-24(25)28(41)23-11-5-4-10-22(23)26-27(19-8-2-1-3-9-19)40(39-38-26)17-18-14-20(29(32,33)34)16-21(15-18)30(35,36)37/h1-16H,17H2.
What are the key properties of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone has a molecular weight of 585.94 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 59644536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).