(2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid

C21H19F4N3O3 — CID 46905615

IUPAC(2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESN#C[C@]1(NC(=O)[C@@H](N)Cc2ccccc2F)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN3O.C2HF3O2/c20-16-9-5-4-8-14(16)10-17(22)18(24)23-19(12-21)11-15(19)13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-9,15,17H,10-11,22H2,(H,23,24);(H,6,7)/t15-,17-,19+;/m0./s1
InChIKeyACLOSPXSOURJGD-UEXRLZNCSA-N
MW437.39 g/mol
LogP2.89
Rot. Bonds5

About (2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 46905615) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID46905615
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name(2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid
SMILESN#C[C@]1(NC(=O)[C@@H](N)Cc2ccccc2F)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN3O.C2HF3O2/c20-16-9-5-4-8-14(16)10-17(22)18(24)23-19(12-21)11-15(19)13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-9,15,17H,10-11,22H2,(H,23,24);(H,6,7)/t15-,17-,19+;/m0./s1
InChIKeyACLOSPXSOURJGD-UEXRLZNCSA-N
XLogP2.89
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid (CID 46905615) is (2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid is N#C[C@]1(NC(=O)[C@@H](N)Cc2ccccc2F)C[C@H]1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ACLOSPXSOURJGD-UEXRLZNCSA-N. The full InChI is InChI=1S/C19H18FN3O.C2HF3O2/c20-16-9-5-4-8-14(16)10-17(22)18(24)23-19(12-21)11-15(19)13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-9,15,17H,10-11,22H2,(H,23,24);(H,6,7)/t15-,17-,19+;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 437.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(2-fluorophenyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46905615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).