(3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide

C16H20F3N3O2 — CID 154868302

IUPAC(3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCC(NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)NC1CC1
InChIInChI=1S/C16H20F3N3O2/c1-8(16(24)22-11-2-3-11)21-15(23)6-10(20)4-9-5-13(18)14(19)7-12(9)17/h5,7-8,10-11H,2-4,6,20H2,1H3,(H,21,23)(H,22,24)/t8?,10-/m1/s1
InChIKeyRCXZWXVNBWWAJZ-LHIURRSHSA-N
MW343.35 g/mol
LogP1.15
Rot. Bonds7

About (3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide

(3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 154868302) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID154868302
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name(3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCC(NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)NC1CC1
InChIInChI=1S/C16H20F3N3O2/c1-8(16(24)22-11-2-3-11)21-15(23)6-10(20)4-9-5-13(18)14(19)7-12(9)17/h5,7-8,10-11H,2-4,6,20H2,1H3,(H,21,23)(H,22,24)/t8?,10-/m1/s1
InChIKeyRCXZWXVNBWWAJZ-LHIURRSHSA-N
XLogP1.15
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide with MolForge

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Related Compounds

N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide
CID 91289973
(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-(2-carboxypropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 53354262
3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)butanamide
CID 169187552
(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 53353864
(2S,4R)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 53353771
(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 53353383
N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-2-methylpropanamide
CID 115599512
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 129041483
N-[(2S)-1-[2-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 70793908

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 154868302) is (3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide is CC(NC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)NC1CC1.
What is the InChIKey of (3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is RCXZWXVNBWWAJZ-LHIURRSHSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-8(16(24)22-11-2-3-11)21-15(23)6-10(20)4-9-5-13(18)14(19)7-12(9)17/h5,7-8,10-11H,2-4,6,20H2,1H3,(H,21,23)(H,22,24)/t8?,10-/m1/s1.
What are the key properties of (3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 343.35 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 154868302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).