(2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide

C22H30F3N3O — CID 71245373

IUPAC(2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC1(C#N)CC1)C(=O)N[C@@H](c1ccc(C(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C22H30F3N3O/c1-14(2)12-17(28-21(13-26)10-11-21)19(29)27-18(22(23,24)25)15-6-8-16(9-7-15)20(3,4)5/h6-9,14,17-18,28H,10-12H2,1-5H3,(H,27,29)/t17-,18-/m0/s1
InChIKeyGZOOBIJYPQXDNY-ROUUACIJSA-N
MW409.50 g/mol
LogP4.76
Rot. Bonds7

About (2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide

(2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide (PubChem CID 71245373) has the molecular formula C22H30F3N3O and a molecular weight of 409.50 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide
PubChem CID71245373
Molecular FormulaC22H30F3N3O
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC Name(2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC1(C#N)CC1)C(=O)N[C@@H](c1ccc(C(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C22H30F3N3O/c1-14(2)12-17(28-21(13-26)10-11-21)19(29)27-18(22(23,24)25)15-6-8-16(9-7-15)20(3,4)5/h6-9,14,17-18,28H,10-12H2,1-5H3,(H,27,29)/t17-,18-/m0/s1
InChIKeyGZOOBIJYPQXDNY-ROUUACIJSA-N
XLogP4.76
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide (CID 71245373) is (2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide is CC(C)C[C@H](NC1(C#N)CC1)C(=O)N[C@@H](c1ccc(C(C)(C)C)cc1)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide?
The InChIKey is GZOOBIJYPQXDNY-ROUUACIJSA-N. The full InChI is InChI=1S/C22H30F3N3O/c1-14(2)12-17(28-21(13-26)10-11-21)19(29)27-18(22(23,24)25)15-6-8-16(9-7-15)20(3,4)5/h6-9,14,17-18,28H,10-12H2,1-5H3,(H,27,29)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide?
(2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide has a molecular weight of 409.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide is sourced from PubChem (CID 71245373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).