N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide

C18H9F9N2O — CID 170716786

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc2cc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C18H9F9N2O/c19-16(20,21)9-1-2-13-8(3-9)4-14(29-13)15(30)28-12-6-10(17(22,23)24)5-11(7-12)18(25,26)27/h1-7,29H,(H,28,30)
InChIKeyCYCKHWIGQYQCBB-UHFFFAOYSA-N
MW440.27 g/mol
LogP6.48
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 170716786) has the molecular formula C18H9F9N2O and a molecular weight of 440.27 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID170716786
Molecular FormulaC18H9F9N2O
Molecular Weight440.27 g/mol
Exact Mass440.06
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc2cc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C18H9F9N2O/c19-16(20,21)9-1-2-13-8(3-9)4-14(29-13)15(30)28-12-6-10(17(22,23)24)5-11(7-12)18(25,26)27/h1-7,29H,(H,28,30)
InChIKeyCYCKHWIGQYQCBB-UHFFFAOYSA-N
XLogP6.48
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.27
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 921599
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CID 231954
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CID 285865
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CID 607984
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CID 146395245
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CID 589138
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CID 821483
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CID 8023988
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CID 4060730
CID 4060730

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide (CID 170716786) is N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc2cc(C(F)(F)F)ccc2[nH]1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is CYCKHWIGQYQCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F9N2O/c19-16(20,21)9-1-2-13-8(3-9)4-14(29-13)15(30)28-12-6-10(17(22,23)24)5-11(7-12)18(25,26)27/h1-7,29H,(H,28,30).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 440.27 g/mol, XLogP of 6.48, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 170716786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).