3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C26H29F3N4O3S — CID 10186942

IUPAC3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NCCCNS(=O)(=O)C(C)C)nc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N4O3S/c1-17(2)37(35,36)32-15-5-14-30-23-13-12-21(16-31-23)33-25(34)22-7-4-6-18(3)24(22)19-8-10-20(11-9-19)26(27,28)29/h4,6-13,16-17,32H,5,14-15H2,1-3H3,(H,30,31)(H,33,34)
InChIKeyNCXRPCFVLKMPED-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.46
Rot. Bonds10

About 3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide

3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10186942) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is 3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID10186942
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Name3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NCCCNS(=O)(=O)C(C)C)nc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N4O3S/c1-17(2)37(35,36)32-15-5-14-30-23-13-12-21(16-31-23)33-25(34)22-7-4-6-18(3)24(22)19-8-10-20(11-9-19)26(27,28)29/h4,6-13,16-17,32H,5,14-15H2,1-3H3,(H,30,31)(H,33,34)
InChIKeyNCXRPCFVLKMPED-UHFFFAOYSA-N
XLogP5.46
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 10186942) is 3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(NCCCNS(=O)(=O)C(C)C)nc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NCXRPCFVLKMPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-17(2)37(35,36)32-15-5-14-30-23-13-12-21(16-31-23)33-25(34)22-7-4-6-18(3)24(22)19-8-10-20(11-9-19)26(27,28)29/h4,6-13,16-17,32H,5,14-15H2,1-3H3,(H,30,31)(H,33,34).
What are the key properties of 3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 534.60 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10186942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).