tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate

C19H25F3N2O4 — CID 162772804

IUPACtert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
SMILESC=CCCC(OCc1ccccc1)(C(=O)NNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H25F3N2O4/c1-5-6-12-18(19(20,21)22,27-13-14-10-8-7-9-11-14)15(25)23-24-16(26)28-17(2,3)4/h5,7-11H,1,6,12-13H2,2-4H3,(H,23,25)(H,24,26)
InChIKeyQIDMQQJVVYDEMV-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.03
Rot. Bonds7

About tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate

tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate (PubChem CID 162772804) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
PubChem CID162772804
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Nametert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
SMILESC=CCCC(OCc1ccccc1)(C(=O)NNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H25F3N2O4/c1-5-6-12-18(19(20,21)22,27-13-14-10-8-7-9-11-14)15(25)23-24-16(26)28-17(2,3)4/h5,7-11H,1,6,12-13H2,2-4H3,(H,23,25)(H,24,26)
InChIKeyQIDMQQJVVYDEMV-UHFFFAOYSA-N
XLogP4.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
CID 162772727
(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
CID 163534976
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one
CID 163507187
tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126160
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride
CID 163789703
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate
CID 57169156
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate (CID 162772804) is tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate is C=CCCC(OCc1ccccc1)(C(=O)NNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate?
The InChIKey is QIDMQQJVVYDEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-5-6-12-18(19(20,21)22,27-13-14-10-8-7-9-11-14)15(25)23-24-16(26)28-17(2,3)4/h5,7-11H,1,6,12-13H2,2-4H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate?
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate has a molecular weight of 402.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate is sourced from PubChem (CID 162772804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).