N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide

C19H16Cl2F3N3O — CID 167188399

IUPACN-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide
SMILESCC(C)(C)n1cc(NC(=O)c2ncc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H16Cl2F3N3O/c1-18(2,3)27-9-14(12-6-10(19(22,23)24)4-5-15(12)27)26-17(28)16-13(21)7-11(20)8-25-16/h4-9H,1-3H3,(H,26,28)
InChIKeyDDQIWZANQVHNPW-UHFFFAOYSA-N
MW430.26 g/mol
LogP6.37
Rot. Bonds2

About N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide

N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide (PubChem CID 167188399) has the molecular formula C19H16Cl2F3N3O and a molecular weight of 430.26 g/mol. Its IUPAC name is N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide
PubChem CID167188399
Molecular FormulaC19H16Cl2F3N3O
Molecular Weight430.26 g/mol
Exact Mass429.06
IUPAC NameN-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide
SMILESCC(C)(C)n1cc(NC(=O)c2ncc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H16Cl2F3N3O/c1-18(2,3)27-9-14(12-6-10(19(22,23)24)4-5-15(12)27)26-17(28)16-13(21)7-11(20)8-25-16/h4-9H,1-3H3,(H,26,28)
InChIKeyDDQIWZANQVHNPW-UHFFFAOYSA-N
XLogP6.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.26
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide?
The IUPAC name of N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide (CID 167188399) is N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide.
What is the SMILES notation for N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide?
The canonical SMILES for N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide is CC(C)(C)n1cc(NC(=O)c2ncc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide?
The InChIKey is DDQIWZANQVHNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3O/c1-18(2,3)27-9-14(12-6-10(19(22,23)24)4-5-15(12)27)26-17(28)16-13(21)7-11(20)8-25-16/h4-9H,1-3H3,(H,26,28).
What are the key properties of N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide?
N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide has a molecular weight of 430.26 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-5-(trifluoromethyl)indol-3-yl]-3,5-dichloropyridine-2-carboxamide is sourced from PubChem (CID 167188399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).