3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C27H36F3N5O3 — CID 22268866

IUPAC3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCc1ccc(CNCCC(NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H36F3N5O3/c1-5-17-6-8-18(9-7-17)15-32-11-10-22(25(38)35-26(2,3)4)34-23(36)16-33-24(37)19-12-20(27(28,29)30)14-21(31)13-19/h6-9,12-14,22,32H,5,10-11,15-16,31H2,1-4H3,(H,33,37)(H,34,36)(H,35,38)
InChIKeyLWEYMQQVLUOWLP-UHFFFAOYSA-N
MW535.61 g/mol
LogP3.16
Rot. Bonds11

About 3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 22268866) has the molecular formula C27H36F3N5O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is 3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID22268866
Molecular FormulaC27H36F3N5O3
Molecular Weight535.61 g/mol
Exact Mass535.28
IUPAC Name3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCc1ccc(CNCCC(NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H36F3N5O3/c1-5-17-6-8-18(9-7-17)15-32-11-10-22(25(38)35-26(2,3)4)34-23(36)16-33-24(37)19-12-20(27(28,29)30)14-21(31)13-19/h6-9,12-14,22,32H,5,10-11,15-16,31H2,1-4H3,(H,33,37)(H,34,36)(H,35,38)
InChIKeyLWEYMQQVLUOWLP-UHFFFAOYSA-N
XLogP3.16
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[1-(tert-butylamino)-3-[(6-methoxy-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268795
N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide
CID 22268720
N-[2-[[(2S)-1-(tert-butylamino)-3-[(4-methylthiophen-2-yl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69321038
N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268847
N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154452790
3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide
CID 163362848
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-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 52764158
N-[2-[3-[(3-ethylphenyl)methylamino]propylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 142242776
3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide
CID 106899126
3-amino-5-(trifluoromethyl)benzohydrazide
CID 90020746
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 52771706

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 22268866) is 3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCc1ccc(CNCCC(NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of 3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is LWEYMQQVLUOWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O3/c1-5-17-6-8-18(9-7-17)15-32-11-10-22(25(38)35-26(2,3)4)34-23(36)16-33-24(37)19-12-20(27(28,29)30)14-21(31)13-19/h6-9,12-14,22,32H,5,10-11,15-16,31H2,1-4H3,(H,33,37)(H,34,36)(H,35,38).
What are the key properties of 3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 535.61 g/mol, XLogP of 3.16, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[[1-(tert-butylamino)-4-[(4-ethylphenyl)methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22268866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).