2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C16H23F3N4O3 — CID 69195960

IUPAC2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)C(CN)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C16H23F3N4O3/c1-2-3-13(24)12(7-20)23-14(25)8-22-15(26)10-6-9(16(17,18)19)4-5-11(10)21/h4-6,12-13,24H,2-3,7-8,20-21H2,1H3,(H,22,26)(H,23,25)/t12?,13-/m0/s1
InChIKeySGBMWAYZEGZRJY-ABLWVSNPSA-N
MW376.38 g/mol
LogP0.62
Rot. Bonds8

About 2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 69195960) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID69195960
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Name2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)C(CN)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C16H23F3N4O3/c1-2-3-13(24)12(7-20)23-14(25)8-22-15(26)10-6-9(16(17,18)19)4-5-11(10)21/h4-6,12-13,24H,2-3,7-8,20-21H2,1H3,(H,22,26)(H,23,25)/t12?,13-/m0/s1
InChIKeySGBMWAYZEGZRJY-ABLWVSNPSA-N
XLogP0.62
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-ethylbutyl)-5-(trifluoromethyl)benzamide
CID 115738184
N-[2-[[(2S,3S)-1-(2,2-dimethylpropylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 66767933
N-[2-[[(2S,3S)-1-[(4-ethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10303660
N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 66770062
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide
CID 10165625
N-[2-[[(2S,3S)-1-[bis(cyclopropylmethyl)amino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 66767923
2-amino-N-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 70098587
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10231479
2-amino-N-[2-[[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-propylhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22268824
2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-propylhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10208946
2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 174424388
2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10128425

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 69195960) is 2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCC[C@H](O)C(CN)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is SGBMWAYZEGZRJY-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H23F3N4O3/c1-2-3-13(24)12(7-20)23-14(25)8-22-15(26)10-6-9(16(17,18)19)4-5-11(10)21/h4-6,12-13,24H,2-3,7-8,20-21H2,1H3,(H,22,26)(H,23,25)/t12?,13-/m0/s1.
What are the key properties of 2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 376.38 g/mol, XLogP of 0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[(2S,3S)-1-amino-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 69195960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).