benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

C29H26F4N4O4 — CID 67152817

IUPACbenzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESNC(=NC(=O)OCc1ccccc1)NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3F)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H26F4N4O4/c30-24-9-5-4-8-22(24)26(39)37-14-12-19(13-15-37)21-11-10-20(16-23(21)29(31,32)33)25(38)35-27(34)36-28(40)41-17-18-6-2-1-3-7-18/h1-11,16,19H,12-15,17H2,(H3,34,35,36,38,40)
InChIKeyOXMFRHBAMOJAKS-UHFFFAOYSA-N
MW570.54 g/mol
LogP5.25
Rot. Bonds5

About benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (PubChem CID 67152817) has the molecular formula C29H26F4N4O4 and a molecular weight of 570.54 g/mol. Its IUPAC name is benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
PubChem CID67152817
Molecular FormulaC29H26F4N4O4
Molecular Weight570.54 g/mol
Exact Mass570.19
IUPAC Namebenzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESNC(=NC(=O)OCc1ccccc1)NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3F)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H26F4N4O4/c30-24-9-5-4-8-22(24)26(39)37-14-12-19(13-15-37)21-11-10-20(16-23(21)29(31,32)33)25(38)35-27(34)36-28(40)41-17-18-6-2-1-3-7-18/h1-11,16,19H,12-15,17H2,(H3,34,35,36,38,40)
InChIKeyOXMFRHBAMOJAKS-UHFFFAOYSA-N
XLogP5.25
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (CID 67152817) is benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is NC(=NC(=O)OCc1ccccc1)NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3F)CC2)c(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The InChIKey is OXMFRHBAMOJAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O4/c30-24-9-5-4-8-22(24)26(39)37-14-12-19(13-15-37)21-11-10-20(16-23(21)29(31,32)33)25(38)35-27(34)36-28(40)41-17-18-6-2-1-3-7-18/h1-11,16,19H,12-15,17H2,(H3,34,35,36,38,40).
What are the key properties of benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate has a molecular weight of 570.54 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[[4-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 67152817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).