methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate

C28H22ClF6N3O3S — CID 139656693

IUPACmethyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate
SMILESCOC(=O)SN(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H22ClF6N3O3S/c1-26(18-6-4-3-5-7-18)16-37(36-24(26)17-8-13-21(22(29)14-17)28(33,34)35)15-23(39)38(42-25(40)41-2)20-11-9-19(10-12-20)27(30,31)32/h3-14H,15-16H2,1-2H3
InChIKeyBJTPIFIAESHRLG-UHFFFAOYSA-N
MW630.01 g/mol
LogP7.80
Rot. Bonds5

About methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate

methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate (PubChem CID 139656693) has the molecular formula C28H22ClF6N3O3S and a molecular weight of 630.01 g/mol. Its IUPAC name is methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate.

Molecular Properties

Compound Namemethyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate
PubChem CID139656693
Molecular FormulaC28H22ClF6N3O3S
Molecular Weight630.01 g/mol
Exact Mass629.10
IUPAC Namemethyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate
SMILESCOC(=O)SN(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H22ClF6N3O3S/c1-26(18-6-4-3-5-7-18)16-37(36-24(26)17-8-13-21(22(29)14-17)28(33,34)35)15-23(39)38(42-25(40)41-2)20-11-9-19(10-12-20)27(30,31)32/h3-14H,15-16H2,1-2H3
InChIKeyBJTPIFIAESHRLG-UHFFFAOYSA-N
XLogP7.80
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.01
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate?
The IUPAC name of methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate (CID 139656693) is methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate.
What is the SMILES notation for methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate?
The canonical SMILES for methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate is COC(=O)SN(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate?
The InChIKey is BJTPIFIAESHRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF6N3O3S/c1-26(18-6-4-3-5-7-18)16-37(36-24(26)17-8-13-21(22(29)14-17)28(33,34)35)15-23(39)38(42-25(40)41-2)20-11-9-19(10-12-20)27(30,31)32/h3-14H,15-16H2,1-2H3.
What are the key properties of methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate?
methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate has a molecular weight of 630.01 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate is sourced from PubChem (CID 139656693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).