propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate

C23H34F3NO4 — CID 176654415

IUPACpropyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCCCOC(=O)C(C)(C)CCC(C)(NC(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H34F3NO4/c1-8-14-30-18(28)21(5,6)12-13-22(7,27-19(29)31-20(2,3)4)16-10-9-11-17(15-16)23(24,25)26/h9-11,15H,8,12-14H2,1-7H3,(H,27,29)
InChIKeyAKZUSVUVWQWDFQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP6.20
Rot. Bonds8

About propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate

propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate (PubChem CID 176654415) has the molecular formula C23H34F3NO4 and a molecular weight of 445.52 g/mol. Its IUPAC name is propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate.

Molecular Properties

Compound Namepropyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate
PubChem CID176654415
Molecular FormulaC23H34F3NO4
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Namepropyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCCCOC(=O)C(C)(C)CCC(C)(NC(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H34F3NO4/c1-8-14-30-18(28)21(5,6)12-13-22(7,27-19(29)31-20(2,3)4)16-10-9-11-17(15-16)23(24,25)26/h9-11,15H,8,12-14H2,1-7H3,(H,27,29)
InChIKeyAKZUSVUVWQWDFQ-UHFFFAOYSA-N
XLogP6.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
3-(ethylamino)-3-[3-(trifluoromethyl)phenyl]butanamide
CID 65234342
methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
CID 55584239
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
CID 162534582
tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate
CID 57366785
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate
CID 67076983
tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate
CID 167066827
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
tert-butyl N-[2-(3-bromophenyl)-1-(methoxyamino)propan-2-yl]carbamate
CID 87349015

Frequently Asked Questions

What is the IUPAC name of propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate?
The IUPAC name of propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate (CID 176654415) is propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate.
What is the SMILES notation for propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate?
The canonical SMILES for propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate is CCCOC(=O)C(C)(C)CCC(C)(NC(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate?
The InChIKey is AKZUSVUVWQWDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3NO4/c1-8-14-30-18(28)21(5,6)12-13-22(7,27-19(29)31-20(2,3)4)16-10-9-11-17(15-16)23(24,25)26/h9-11,15H,8,12-14H2,1-7H3,(H,27,29).
What are the key properties of propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate?
propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate has a molecular weight of 445.52 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate is sourced from PubChem (CID 176654415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).