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

C24H34F4N4O2 — CID 166470443

IUPAC(2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide
SMILESC[C@H](C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cc1CCN(C)C
InChIInChI=1S/C24H34F4N4O2/c1-13(22(33)30-12-24(26,27)28)17-11-18(25)19(10-16(17)8-9-32(2)3)31-23(34)21(29)20(14-4-5-14)15-6-7-15/h10-11,13-15,20-21H,4-9,12,29H2,1-3H3,(H,30,33)(H,31,34)/t13-,21-/m0/s1
InChIKeyROMUAKJRQTVIBA-ZSEKCTLFSA-N
MW486.55 g/mol
LogP3.41
Rot. Bonds11

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

(2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide (PubChem CID 166470443) has the molecular formula C24H34F4N4O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide
PubChem CID166470443
Molecular FormulaC24H34F4N4O2
Molecular Weight486.55 g/mol
Exact Mass486.26
IUPAC Name(2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide
SMILESC[C@H](C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cc1CCN(C)C
InChIInChI=1S/C24H34F4N4O2/c1-13(22(33)30-12-24(26,27)28)17-11-18(25)19(10-16(17)8-9-32(2)3)31-23(34)21(29)20(14-4-5-14)15-6-7-15/h10-11,13-15,20-21H,4-9,12,29H2,1-3H3,(H,30,33)(H,31,34)/t13-,21-/m0/s1
InChIKeyROMUAKJRQTVIBA-ZSEKCTLFSA-N
XLogP3.41
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-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-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?
The IUPAC name of (2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide (CID 166470443) is (2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-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-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide is C[C@H](C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](N)C(C2CC2)C2CC2)cc1CCN(C)C.
What is the InChIKey of (2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?
The InChIKey is ROMUAKJRQTVIBA-ZSEKCTLFSA-N. The full InChI is InChI=1S/C24H34F4N4O2/c1-13(22(33)30-12-24(26,27)28)17-11-18(25)19(10-16(17)8-9-32(2)3)31-23(34)21(29)20(14-4-5-14)15-6-7-15/h10-11,13-15,20-21H,4-9,12,29H2,1-3H3,(H,30,33)(H,31,34)/t13-,21-/m0/s1.
What are the key properties of (2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide?
(2S)-2-amino-3,3-dicyclopropyl-N-[5-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide has a molecular weight of 486.55 g/mol, XLogP of 3.41, 11 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-[2-(dimethylamino)ethyl]-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]propanamide is sourced from PubChem (CID 166470443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).