(2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide

C23H32F4N4O2 — CID 166470560

IUPAC(2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide
SMILESCC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cc1CN(C)C
InChIInChI=1S/C23H32F4N4O2/c1-12(21(32)29-11-23(25,26)27)16-9-17(24)18(8-15(16)10-31(2)3)30-22(33)20(28)19(13-4-5-13)14-6-7-14/h8-9,12-14,19-20H,4-7,10-11,28H2,1-3H3,(H,29,32)(H,30,33)/t12?,20-/m0/s1
InChIKeyOYKXXSDKFQNRKH-UDRWWJRQSA-N
MW472.53 g/mol
LogP3.37
Rot. Bonds10

About (2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide

(2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide (PubChem CID 166470560) has the molecular formula C23H32F4N4O2 and a molecular weight of 472.53 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide
PubChem CID166470560
Molecular FormulaC23H32F4N4O2
Molecular Weight472.53 g/mol
Exact Mass472.25
IUPAC Name(2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide
SMILESCC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cc1CN(C)C
InChIInChI=1S/C23H32F4N4O2/c1-12(21(32)29-11-23(25,26)27)16-9-17(24)18(8-15(16)10-31(2)3)30-22(33)20(28)19(13-4-5-13)14-6-7-14/h8-9,12-14,19-20H,4-7,10-11,28H2,1-3H3,(H,29,32)(H,30,33)/t12?,20-/m0/s1
InChIKeyOYKXXSDKFQNRKH-UDRWWJRQSA-N
XLogP3.37
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?
The IUPAC name of (2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide (CID 166470560) is (2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide is CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cc1CN(C)C.
What is the InChIKey of (2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?
The InChIKey is OYKXXSDKFQNRKH-UDRWWJRQSA-N. The full InChI is InChI=1S/C23H32F4N4O2/c1-12(21(32)29-11-23(25,26)27)16-9-17(24)18(8-15(16)10-31(2)3)30-22(33)20(28)19(13-4-5-13)14-6-7-14/h8-9,12-14,19-20H,4-7,10-11,28H2,1-3H3,(H,29,32)(H,30,33)/t12?,20-/m0/s1.
What are the key properties of (2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?
(2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide has a molecular weight of 472.53 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dicyclopropyl-N-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide is sourced from PubChem (CID 166470560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).