(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide

C20H16F5N3O2 — CID 122640122

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CN1CCc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H16F5N3O2/c1-19(30,10-28-5-4-11-6-15(21)16(22)8-17(11)28)18(29)27-13-3-2-12(9-26)14(7-13)20(23,24)25/h2-3,6-8,30H,4-5,10H2,1H3,(H,27,29)/t19-/m0/s1
InChIKeyQKMMJTGAJXKRKF-IBGZPJMESA-N
MW425.36 g/mol
LogP3.61
Rot. Bonds4

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide (PubChem CID 122640122) has the molecular formula C20H16F5N3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide
PubChem CID122640122
Molecular FormulaC20H16F5N3O2
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CN1CCc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H16F5N3O2/c1-19(30,10-28-5-4-11-6-15(21)16(22)8-17(11)28)18(29)27-13-3-2-12(9-26)14(7-13)20(23,24)25/h2-3,6-8,30H,4-5,10H2,1H3,(H,27,29)/t19-/m0/s1
InChIKeyQKMMJTGAJXKRKF-IBGZPJMESA-N
XLogP3.61
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide (CID 122640122) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide is C[C@](O)(CN1CCc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide?
The InChIKey is QKMMJTGAJXKRKF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H16F5N3O2/c1-19(30,10-28-5-4-11-6-15(21)16(22)8-17(11)28)18(29)27-13-3-2-12(9-26)14(7-13)20(23,24)25/h2-3,6-8,30H,4-5,10H2,1H3,(H,27,29)/t19-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide has a molecular weight of 425.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5,6-difluoro-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 122640122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).