(2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide

C24H25F6N3O — CID 11959262

IUPAC(2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N(C)C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H25F6N3O/c1-5-15(2)21(22(34)32(3)4)33(14-17-8-6-7-9-19(17)23(25,26)27)18-11-10-16(13-31)20(12-18)24(28,29)30/h6-12,15,21H,5,14H2,1-4H3/t15-,21-/m0/s1
InChIKeyNRKUNDDHBCNIAG-BTYIYWSLSA-N
MW485.47 g/mol
LogP6.11
Rot. Bonds7

About (2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide

(2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide (PubChem CID 11959262) has the molecular formula C24H25F6N3O and a molecular weight of 485.47 g/mol. Its IUPAC name is (2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide
PubChem CID11959262
Molecular FormulaC24H25F6N3O
Molecular Weight485.47 g/mol
Exact Mass485.19
IUPAC Name(2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N(C)C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H25F6N3O/c1-5-15(2)21(22(34)32(3)4)33(14-17-8-6-7-9-19(17)23(25,26)27)18-11-10-16(13-31)20(12-18)24(28,29)30/h6-12,15,21H,5,14H2,1-4H3/t15-,21-/m0/s1
InChIKeyNRKUNDDHBCNIAG-BTYIYWSLSA-N
XLogP6.11
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide?
The IUPAC name of (2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide (CID 11959262) is (2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide.
What is the SMILES notation for (2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide?
The canonical SMILES for (2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide is CC[C@H](C)[C@@H](C(=O)N(C)C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide?
The InChIKey is NRKUNDDHBCNIAG-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H25F6N3O/c1-5-15(2)21(22(34)32(3)4)33(14-17-8-6-7-9-19(17)23(25,26)27)18-11-10-16(13-31)20(12-18)24(28,29)30/h6-12,15,21H,5,14H2,1-4H3/t15-,21-/m0/s1.
What are the key properties of (2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide?
(2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide has a molecular weight of 485.47 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]-N,N,3-trimethylpentanamide is sourced from PubChem (CID 11959262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).