(2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C14H23F3N2O3 — CID 124627495

IUPAC(2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CCC[C@H]1CCO
InChIInChI=1S/C14H23F3N2O3/c1-8(2)11(19-13(22)14(15,16)17)12(21)18-10-5-3-4-9(10)6-7-20/h8-11,20H,3-7H2,1-2H3,(H,18,21)(H,19,22)/t9-,10+,11-/m0/s1
InChIKeyRXXSKPCMRYAPHN-AXFHLTTASA-N
MW324.34 g/mol
LogP1.36
Rot. Bonds6

About (2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 124627495) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID124627495
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Name(2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CCC[C@H]1CCO
InChIInChI=1S/C14H23F3N2O3/c1-8(2)11(19-13(22)14(15,16)17)12(21)18-10-5-3-4-9(10)6-7-20/h8-11,20H,3-7H2,1-2H3,(H,18,21)(H,19,22)/t9-,10+,11-/m0/s1
InChIKeyRXXSKPCMRYAPHN-AXFHLTTASA-N
XLogP1.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 124627495) is (2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CCC[C@H]1CCO.
What is the InChIKey of (2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is RXXSKPCMRYAPHN-AXFHLTTASA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-8(2)11(19-13(22)14(15,16)17)12(21)18-10-5-3-4-9(10)6-7-20/h8-11,20H,3-7H2,1-2H3,(H,18,21)(H,19,22)/t9-,10+,11-/m0/s1.
What are the key properties of (2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 324.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2S)-2-(2-hydroxyethyl)cyclopentyl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 124627495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).