N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

C27H26F3N5O5S — CID 58269613

IUPACN-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccccc1Oc1cc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)ccn1
InChIInChI=1S/C27H26F3N5O5S/c1-41(38,39)22-5-3-2-4-21(22)40-23-15-18(8-11-33-23)25(37)35-12-9-16(10-13-35)19-7-6-17(24(36)34-26(31)32)14-20(19)27(28,29)30/h2-8,11,14-16H,9-10,12-13H2,1H3,(H4,31,32,34,36)
InChIKeyIJDUNLBFUWRCDI-UHFFFAOYSA-N
MW589.60 g/mol
LogP3.73
Rot. Bonds6

About N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269613) has the molecular formula C27H26F3N5O5S and a molecular weight of 589.60 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269613
Molecular FormulaC27H26F3N5O5S
Molecular Weight589.60 g/mol
Exact Mass589.16
IUPAC NameN-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccccc1Oc1cc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)ccn1
InChIInChI=1S/C27H26F3N5O5S/c1-41(38,39)22-5-3-2-4-21(22)40-23-15-18(8-11-33-23)25(37)35-12-9-16(10-13-35)19-7-6-17(24(36)34-26(31)32)14-20(19)27(28,29)30/h2-8,11,14-16H,9-10,12-13H2,1H3,(H4,31,32,34,36)
InChIKeyIJDUNLBFUWRCDI-UHFFFAOYSA-N
XLogP3.73
TPSA158.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.60
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269613) is N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is CS(=O)(=O)c1ccccc1Oc1cc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)ccn1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is IJDUNLBFUWRCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O5S/c1-41(38,39)22-5-3-2-4-21(22)40-23-15-18(8-11-33-23)25(37)35-12-9-16(10-13-35)19-7-6-17(24(36)34-26(31)32)14-20(19)27(28,29)30/h2-8,11,14-16H,9-10,12-13H2,1H3,(H4,31,32,34,36).
What are the key properties of N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 589.60 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-[2-(2-methylsulfonylphenoxy)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).