benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate

C35H36F7N3O3 — CID 89130316

IUPACbenzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate
SMILESC=CC[C@]1(NC(=O)OCc2ccccc2)CCN(C(=O)C(C)(N)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C35H36F7N3O3/c1-4-12-33(44-31(47)48-21-23-8-6-5-7-9-23)13-14-45(29(20-33)28-11-10-27(36)15-22(28)2)30(46)32(3,43)19-24-16-25(34(37,38)39)18-26(17-24)35(40,41)42/h4-11,15-18,29H,1,12-14,19-21,43H2,2-3H3,(H,44,47)/t29-,32?,33+/m1/s1
InChIKeyAPQYDAYBZOAQFF-RVOOTOOUSA-N
MW679.68 g/mol
LogP8.04
Rot. Bonds9

About benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate

benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate (PubChem CID 89130316) has the molecular formula C35H36F7N3O3 and a molecular weight of 679.68 g/mol. Its IUPAC name is benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate
PubChem CID89130316
Molecular FormulaC35H36F7N3O3
Molecular Weight679.68 g/mol
Exact Mass679.26
IUPAC Namebenzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate
SMILESC=CC[C@]1(NC(=O)OCc2ccccc2)CCN(C(=O)C(C)(N)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C35H36F7N3O3/c1-4-12-33(44-31(47)48-21-23-8-6-5-7-9-23)13-14-45(29(20-33)28-11-10-27(36)15-22(28)2)30(46)32(3,43)19-24-16-25(34(37,38)39)18-26(17-24)35(40,41)42/h4-11,15-18,29H,1,12-14,19-21,43H2,2-3H3,(H,44,47)/t29-,32?,33+/m1/s1
InChIKeyAPQYDAYBZOAQFF-RVOOTOOUSA-N
XLogP8.04
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.68
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate (CID 89130316) is benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate is C=CC[C@]1(NC(=O)OCc2ccccc2)CCN(C(=O)C(C)(N)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate?
The InChIKey is APQYDAYBZOAQFF-RVOOTOOUSA-N. The full InChI is InChI=1S/C35H36F7N3O3/c1-4-12-33(44-31(47)48-21-23-8-6-5-7-9-23)13-14-45(29(20-33)28-11-10-27(36)15-22(28)2)30(46)32(3,43)19-24-16-25(34(37,38)39)18-26(17-24)35(40,41)42/h4-11,15-18,29H,1,12-14,19-21,43H2,2-3H3,(H,44,47)/t29-,32?,33+/m1/s1.
What are the key properties of benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate?
benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate has a molecular weight of 679.68 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,4S)-1-[2-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamate is sourced from PubChem (CID 89130316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).