(2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide

C21H27F4N3O2 — CID 166470603

IUPAC(2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide
SMILESC[C@H](C(=O)N(C)CC(F)(F)F)c1ccc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C21H27F4N3O2/c1-11(20(30)28(2)10-21(23,24)25)14-7-8-16(15(22)9-14)27-19(29)18(26)17(12-3-4-12)13-5-6-13/h7-9,11-13,17-18H,3-6,10,26H2,1-2H3,(H,27,29)/t11-,18-/m0/s1
InChIKeyULQOFDSEVJRQLI-VOJFVSQTSA-N
MW429.46 g/mol
LogP3.65
Rot. Bonds8

About (2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide

(2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide (PubChem CID 166470603) has the molecular formula C21H27F4N3O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide
PubChem CID166470603
Molecular FormulaC21H27F4N3O2
Molecular Weight429.46 g/mol
Exact Mass429.20
IUPAC Name(2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide
SMILESC[C@H](C(=O)N(C)CC(F)(F)F)c1ccc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C21H27F4N3O2/c1-11(20(30)28(2)10-21(23,24)25)14-7-8-16(15(22)9-14)27-19(29)18(26)17(12-3-4-12)13-5-6-13/h7-9,11-13,17-18H,3-6,10,26H2,1-2H3,(H,27,29)/t11-,18-/m0/s1
InChIKeyULQOFDSEVJRQLI-VOJFVSQTSA-N
XLogP3.65
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide?
The IUPAC name of (2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide (CID 166470603) is (2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide is C[C@H](C(=O)N(C)CC(F)(F)F)c1ccc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)c(F)c1.
What is the InChIKey of (2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide?
The InChIKey is ULQOFDSEVJRQLI-VOJFVSQTSA-N. The full InChI is InChI=1S/C21H27F4N3O2/c1-11(20(30)28(2)10-21(23,24)25)14-7-8-16(15(22)9-14)27-19(29)18(26)17(12-3-4-12)13-5-6-13/h7-9,11-13,17-18H,3-6,10,26H2,1-2H3,(H,27,29)/t11-,18-/m0/s1.
What are the key properties of (2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide?
(2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide has a molecular weight of 429.46 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]phenyl]propanamide is sourced from PubChem (CID 166470603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).