(2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide

C12H20F3N3O — CID 90063143

IUPAC(2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide
SMILESN[C@@H](CC1CN1)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O/c13-12(14,15)7-2-1-3-8(4-7)18-11(19)10(16)5-9-6-17-9/h7-10,17H,1-6,16H2,(H,18,19)/t7-,8+,9?,10-/m0/s1
InChIKeyZMQHRKDEKYAXQN-WPXGONGXSA-N
MW279.31 g/mol
LogP0.91
Rot. Bonds4

About (2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide

(2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide (PubChem CID 90063143) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide
PubChem CID90063143
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name(2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide
SMILESN[C@@H](CC1CN1)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O/c13-12(14,15)7-2-1-3-8(4-7)18-11(19)10(16)5-9-6-17-9/h7-10,17H,1-6,16H2,(H,18,19)/t7-,8+,9?,10-/m0/s1
InChIKeyZMQHRKDEKYAXQN-WPXGONGXSA-N
XLogP0.91
TPSA77.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide (CID 90063143) is (2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide is N[C@@H](CC1CN1)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of (2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide?
The InChIKey is ZMQHRKDEKYAXQN-WPXGONGXSA-N. The full InChI is InChI=1S/C12H20F3N3O/c13-12(14,15)7-2-1-3-8(4-7)18-11(19)10(16)5-9-6-17-9/h7-10,17H,1-6,16H2,(H,18,19)/t7-,8+,9?,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide?
(2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide has a molecular weight of 279.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(aziridin-2-yl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propanamide is sourced from PubChem (CID 90063143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).