ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate

C17H16ClF3N3O3+ — CID 7035133

IUPACethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1cccc[nH+]1)C(F)(F)F
InChIInChI=1S/C17H15ClF3N3O3/c1-2-27-15(26)16(17(19,20)21,23-13-9-5-6-10-22-13)24-14(25)11-7-3-4-8-12(11)18/h3-10H,2H2,1H3,(H,22,23)(H,24,25)/p+1/t16-/m0/s1
InChIKeyXIDCOIQJGXVSGM-INIZCTEOSA-O
MW402.78 g/mol
LogP2.82
Rot. Bonds6

About ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate

ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate (PubChem CID 7035133) has the molecular formula C17H16ClF3N3O3+ and a molecular weight of 402.78 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
PubChem CID7035133
Molecular FormulaC17H16ClF3N3O3+
Molecular Weight402.78 g/mol
Exact Mass402.08
IUPAC Nameethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1cccc[nH+]1)C(F)(F)F
InChIInChI=1S/C17H15ClF3N3O3/c1-2-27-15(26)16(17(19,20)21,23-13-9-5-6-10-22-13)24-14(25)11-7-3-4-8-12(11)18/h3-10H,2H2,1H3,(H,22,23)(H,24,25)/p+1/t16-/m0/s1
InChIKeyXIDCOIQJGXVSGM-INIZCTEOSA-O
XLogP2.82
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.78
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 7035140
methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
CID 7353017
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
CID 4294357
ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4228459
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate
CID 7301057
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 7035112

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate?
The IUPAC name of ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate (CID 7035133) is ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate is CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1cccc[nH+]1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate?
The InChIKey is XIDCOIQJGXVSGM-INIZCTEOSA-O. The full InChI is InChI=1S/C17H15ClF3N3O3/c1-2-27-15(26)16(17(19,20)21,23-13-9-5-6-10-22-13)24-14(25)11-7-3-4-8-12(11)18/h3-10H,2H2,1H3,(H,22,23)(H,24,25)/p+1/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate?
ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate has a molecular weight of 402.78 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate is sourced from PubChem (CID 7035133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).