tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate

C20H26F6N2O3 — CID 122549183

IUPACtert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate
SMILESC[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H26F6N2O3/c1-12(6-5-7-27-17(30)31-18(2,3)4)11-28-16(29)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h8-10,12H,5-7,11H2,1-4H3,(H,27,30)(H,28,29)/t12-/m1/s1
InChIKeyDHKJQQDHNVMIEI-GFCCVEGCSA-N
MW456.43 g/mol
LogP5.39
Rot. Bonds7

About tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate

tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate (PubChem CID 122549183) has the molecular formula C20H26F6N2O3 and a molecular weight of 456.43 g/mol. Its IUPAC name is tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate
PubChem CID122549183
Molecular FormulaC20H26F6N2O3
Molecular Weight456.43 g/mol
Exact Mass456.18
IUPAC Nametert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate
SMILESC[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H26F6N2O3/c1-12(6-5-7-27-17(30)31-18(2,3)4)11-28-16(29)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h8-10,12H,5-7,11H2,1-4H3,(H,27,30)(H,28,29)/t12-/m1/s1
InChIKeyDHKJQQDHNVMIEI-GFCCVEGCSA-N
XLogP5.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate
CID 159505362
N-[(2S)-2-(diethylamino)propyl]-3,5-bis(trifluoromethyl)benzamide
CID 52585751
3,5-ditert-butyl-N-(3-hydroxy-2-methylpropyl)benzamide
CID 141127480
N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide
CID 132941155
N-(5-bromo-4-methylpentyl)-3-(trifluoromethyl)benzamide
CID 106157920
tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886993
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid
CID 170833058
tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
CID 10868138
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
3-chloro-N-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)benzamide
CID 99599053
2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate
CID 89150408

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate (CID 122549183) is tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate is C[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate?
The InChIKey is DHKJQQDHNVMIEI-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H26F6N2O3/c1-12(6-5-7-27-17(30)31-18(2,3)4)11-28-16(29)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h8-10,12H,5-7,11H2,1-4H3,(H,27,30)(H,28,29)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate?
tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate has a molecular weight of 456.43 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate is sourced from PubChem (CID 122549183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).