1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine

C39H40F9N5O5 — CID 165031141

IUPAC1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)OC(=O)C(Cc1ncccn1)OC(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1.C[C@H](N)c1ccc(C(F)(F)F)cc1.C[C@H](N=C=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O4.C10H8F3NO.C9H10F3N/c1-12(2)29-18(27)16(11-17-24-9-4-10-25-17)30-19(28)26-13(3)14-5-7-15(8-6-14)20(21,22)23;1-7(14-6-15)8-2-4-9(5-3-8)10(11,12)13;1-6(13)7-2-4-8(5-3-7)9(10,11)12/h4-10,12-13,16H,11H2,1-3H3,(H,26,28);2-5,7H,1H3;2-6H,13H2,1H3/t13-,16?;7-;6-/m000/s1
InChIKeyMRCHCNMNPMMNPX-MVFYCCKTSA-N
MW829.76 g/mol
LogP9.67
Rot. Bonds10

About 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine

1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 165031141) has the molecular formula C39H40F9N5O5 and a molecular weight of 829.76 g/mol. Its IUPAC name is 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID165031141
Molecular FormulaC39H40F9N5O5
Molecular Weight829.76 g/mol
Exact Mass829.29
IUPAC Name1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)OC(=O)C(Cc1ncccn1)OC(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1.C[C@H](N)c1ccc(C(F)(F)F)cc1.C[C@H](N=C=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O4.C10H8F3NO.C9H10F3N/c1-12(2)29-18(27)16(11-17-24-9-4-10-25-17)30-19(28)26-13(3)14-5-7-15(8-6-14)20(21,22)23;1-7(14-6-15)8-2-4-9(5-3-8)10(11,12)13;1-6(13)7-2-4-8(5-3-7)9(10,11)12/h4-10,12-13,16H,11H2,1-3H3,(H,26,28);2-5,7H,1H3;2-6H,13H2,1H3/t13-,16?;7-;6-/m000/s1
InChIKeyMRCHCNMNPMMNPX-MVFYCCKTSA-N
XLogP9.67
TPSA145.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.76
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate
CID 154659520
propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
CID 154659521
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
CID 154659580
1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
CID 159770555
1-[(1S)-1-isocyanatoethyl]-4-propan-2-ylbenzene;(S)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]propane-2-sulfinamide;1-(4-propan-2-ylphenyl)ethanone;[(1S)-1-(4-propan-2-ylphenyl)ethyl]azanium;propan-2-yl (2R)-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate;chloride
CID 165050757
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79024381
2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 43711976
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428
3-amino-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 37354088
2,2,2-trifluoroethyl N-[(1R)-1-pyridin-4-ylethyl]carbamate
CID 81410693
3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 47054884

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 165031141) is 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine is CC(C)OC(=O)C(Cc1ncccn1)OC(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1.C[C@H](N)c1ccc(C(F)(F)F)cc1.C[C@H](N=C=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is MRCHCNMNPMMNPX-MVFYCCKTSA-N. The full InChI is InChI=1S/C20H22F3N3O4.C10H8F3NO.C9H10F3N/c1-12(2)29-18(27)16(11-17-24-9-4-10-25-17)30-19(28)26-13(3)14-5-7-15(8-6-14)20(21,22)23;1-7(14-6-15)8-2-4-9(5-3-8)10(11,12)13;1-6(13)7-2-4-8(5-3-7)9(10,11)12/h4-10,12-13,16H,11H2,1-3H3,(H,26,28);2-5,7H,1H3;2-6H,13H2,1H3/t13-,16?;7-;6-/m000/s1.
What are the key properties of 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine?
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 829.76 g/mol, XLogP of 9.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 165031141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).