2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide

C19H25ClF3N3O3 — CID 90931697

IUPAC2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
SMILESCC(=O)NC(CCCCNC(=O)C(F)(F)F)C(=O)NC(C)C(Cl)c1ccccc1
InChIInChI=1S/C19H25ClF3N3O3/c1-12(16(20)14-8-4-3-5-9-14)25-17(28)15(26-13(2)27)10-6-7-11-24-18(29)19(21,22)23/h3-5,8-9,12,15-16H,6-7,10-11H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyDASZNORQRLPZQQ-UHFFFAOYSA-N
MW435.87 g/mol
LogP2.82
Rot. Bonds10

About 2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide

2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide (PubChem CID 90931697) has the molecular formula C19H25ClF3N3O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide.

Molecular Properties

Compound Name2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
PubChem CID90931697
Molecular FormulaC19H25ClF3N3O3
Molecular Weight435.87 g/mol
Exact Mass435.15
IUPAC Name2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
SMILESCC(=O)NC(CCCCNC(=O)C(F)(F)F)C(=O)NC(C)C(Cl)c1ccccc1
InChIInChI=1S/C19H25ClF3N3O3/c1-12(16(20)14-8-4-3-5-9-14)25-17(28)15(26-13(2)27)10-6-7-11-24-18(29)19(21,22)23/h3-5,8-9,12,15-16H,6-7,10-11H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyDASZNORQRLPZQQ-UHFFFAOYSA-N
XLogP2.82
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide
CID 110177787
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
CID 5462243
(2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 139503102
(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 141479934
(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 139503103
2,2,2-trifluoro-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 76624652
(2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
CID 89001692
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate
CID 91071144
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 58757569
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 11388025
2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
(2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 102269400

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The IUPAC name of 2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide (CID 90931697) is 2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide.
What is the SMILES notation for 2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The canonical SMILES for 2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide is CC(=O)NC(CCCCNC(=O)C(F)(F)F)C(=O)NC(C)C(Cl)c1ccccc1.
What is the InChIKey of 2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The InChIKey is DASZNORQRLPZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF3N3O3/c1-12(16(20)14-8-4-3-5-9-14)25-17(28)15(26-13(2)27)10-6-7-11-24-18(29)19(21,22)23/h3-5,8-9,12,15-16H,6-7,10-11H2,1-2H3,(H,24,29)(H,25,28)(H,26,27).
What are the key properties of 2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide has a molecular weight of 435.87 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(1-chloro-1-phenylpropan-2-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide is sourced from PubChem (CID 90931697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).