4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide

C28H21ClF3N5O3 — CID 59354989

IUPAC4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide
SMILESCn1nnc(Cl)c1-c1ccc(C(=O)N[C@@H](Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H21ClF3N5O3/c1-36-23(24(29)34-35-36)16-10-12-17(13-11-16)25(38)33-19(14-18-6-2-5-9-22(18)28(30,31)32)15-37-26(39)20-7-3-4-8-21(20)27(37)40/h2-13,19H,14-15H2,1H3,(H,33,38)/t19-/m0/s1
InChIKeyMLBRHFUXFDXCBG-IBGZPJMESA-N
MW567.96 g/mol
LogP4.79
Rot. Bonds7

About 4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide

4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide (PubChem CID 59354989) has the molecular formula C28H21ClF3N5O3 and a molecular weight of 567.96 g/mol. Its IUPAC name is 4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide
PubChem CID59354989
Molecular FormulaC28H21ClF3N5O3
Molecular Weight567.96 g/mol
Exact Mass567.13
IUPAC Name4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide
SMILESCn1nnc(Cl)c1-c1ccc(C(=O)N[C@@H](Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H21ClF3N5O3/c1-36-23(24(29)34-35-36)16-10-12-17(13-11-16)25(38)33-19(14-18-6-2-5-9-22(18)28(30,31)32)15-37-26(39)20-7-3-4-8-21(20)27(37)40/h2-13,19H,14-15H2,1H3,(H,33,38)/t19-/m0/s1
InChIKeyMLBRHFUXFDXCBG-IBGZPJMESA-N
XLogP4.79
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.96
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide?
The IUPAC name of 4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide (CID 59354989) is 4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide.
What is the SMILES notation for 4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide?
The canonical SMILES for 4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide is Cn1nnc(Cl)c1-c1ccc(C(=O)N[C@@H](Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide?
The InChIKey is MLBRHFUXFDXCBG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H21ClF3N5O3/c1-36-23(24(29)34-35-36)16-10-12-17(13-11-16)25(38)33-19(14-18-6-2-5-9-22(18)28(30,31)32)15-37-26(39)20-7-3-4-8-21(20)27(37)40/h2-13,19H,14-15H2,1H3,(H,33,38)/t19-/m0/s1.
What are the key properties of 4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide?
4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide has a molecular weight of 567.96 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide is sourced from PubChem (CID 59354989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).