(2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide

C22H28F3N3O — CID 11567683

IUPAC(2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide
SMILESCc1cc(N(C)Cc2ccc(C(F)(F)F)cc2)cc(C)c1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C22H28F3N3O/c1-13(2)19(26)21(29)27-20-14(3)10-18(11-15(20)4)28(5)12-16-6-8-17(9-7-16)22(23,24)25/h6-11,13,19H,12,26H2,1-5H3,(H,27,29)/t19-/m0/s1
InChIKeySGBNXBBEMOZSSZ-IBGZPJMESA-N
MW407.48 g/mol
LogP4.88
Rot. Bonds6

About (2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide

(2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide (PubChem CID 11567683) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide
PubChem CID11567683
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name(2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide
SMILESCc1cc(N(C)Cc2ccc(C(F)(F)F)cc2)cc(C)c1NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C22H28F3N3O/c1-13(2)19(26)21(29)27-20-14(3)10-18(11-15(20)4)28(5)12-16-6-8-17(9-7-16)22(23,24)25/h6-11,13,19H,12,26H2,1-5H3,(H,27,29)/t19-/m0/s1
InChIKeySGBNXBBEMOZSSZ-IBGZPJMESA-N
XLogP4.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide (CID 11567683) is (2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide is Cc1cc(N(C)Cc2ccc(C(F)(F)F)cc2)cc(C)c1NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide?
The InChIKey is SGBNXBBEMOZSSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28F3N3O/c1-13(2)19(26)21(29)27-20-14(3)10-18(11-15(20)4)28(5)12-16-6-8-17(9-7-16)22(23,24)25/h6-11,13,19H,12,26H2,1-5H3,(H,27,29)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide?
(2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide has a molecular weight of 407.48 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2,6-dimethyl-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 11567683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).