[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

C21H23F3N3O3+ — CID 9044129

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)[C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H22F3N3O3/c1-27(19(14-5-3-2-4-6-14)20(29)26-16-7-8-16)13-18(28)25-15-9-11-17(12-10-15)30-21(22,23)24/h2-6,9-12,16,19H,7-8,13H2,1H3,(H,25,28)(H,26,29)/p+1/t19-/m0/s1
InChIKeyNKMPGQJZZXTHPR-IBGZPJMESA-O
MW422.43 g/mol
LogP2.06
Rot. Bonds8

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (PubChem CID 9044129) has the molecular formula C21H23F3N3O3+ and a molecular weight of 422.43 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
PubChem CID9044129
Molecular FormulaC21H23F3N3O3+
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)[C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H22F3N3O3/c1-27(19(14-5-3-2-4-6-14)20(29)26-16-7-8-16)13-18(28)25-15-9-11-17(12-10-15)30-21(22,23)24/h2-6,9-12,16,19H,7-8,13H2,1H3,(H,25,28)(H,26,29)/p+1/t19-/m0/s1
InChIKeyNKMPGQJZZXTHPR-IBGZPJMESA-O
XLogP2.06
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium with MolForge

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Related Compounds

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9040937
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 9053196
(2-anilino-2-oxoethyl)-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366572
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053034
(2R)-2-phenyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 7957205
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366621
2-phenyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 4845915
2-(cyclopropylmethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60842957
[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]-methylazanium
CID 2515495
methyl-[(5-methylfuran-2-yl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9102772
2-[2-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 146099258
[2-(methoxycarbonylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366371

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (CID 9044129) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is C[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)[C@H](C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The InChIKey is NKMPGQJZZXTHPR-IBGZPJMESA-O. The full InChI is InChI=1S/C21H22F3N3O3/c1-27(19(14-5-3-2-4-6-14)20(29)26-16-7-8-16)13-18(28)25-15-9-11-17(12-10-15)30-21(22,23)24/h2-6,9-12,16,19H,7-8,13H2,1H3,(H,25,28)(H,26,29)/p+1/t19-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium has a molecular weight of 422.43 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is sourced from PubChem (CID 9044129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).