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

C29H27F3N4O4 — CID 67152874

IUPACbenzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESNC(=NC(=O)OCc1ccccc1)NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H27F3N4O4/c30-29(31,32)24-17-22(25(37)34-27(33)35-28(39)40-18-19-7-3-1-4-8-19)11-12-23(24)20-13-15-36(16-14-20)26(38)21-9-5-2-6-10-21/h1-12,17,20H,13-16,18H2,(H3,33,34,35,37,39)
InChIKeyUOHSOIFBICQDPV-UHFFFAOYSA-N
MW552.55 g/mol
LogP5.11
Rot. Bonds5

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

benzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (PubChem CID 67152874) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is benzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
PubChem CID67152874
Molecular FormulaC29H27F3N4O4
Molecular Weight552.55 g/mol
Exact Mass552.20
IUPAC Namebenzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESNC(=NC(=O)OCc1ccccc1)NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H27F3N4O4/c30-29(31,32)24-17-22(25(37)34-27(33)35-28(39)40-18-19-7-3-1-4-8-19)11-12-23(24)20-13-15-36(16-14-20)26(38)21-9-5-2-6-10-21/h1-12,17,20H,13-16,18H2,(H3,33,34,35,37,39)
InChIKeyUOHSOIFBICQDPV-UHFFFAOYSA-N
XLogP5.11
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.11
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-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (CID 67152874) is benzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is NC(=NC(=O)OCc1ccccc1)NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The InChIKey is UOHSOIFBICQDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c30-29(31,32)24-17-22(25(37)34-27(33)35-28(39)40-18-19-7-3-1-4-8-19)11-12-23(24)20-13-15-36(16-14-20)26(38)21-9-5-2-6-10-21/h1-12,17,20H,13-16,18H2,(H3,33,34,35,37,39).
What are the key properties of benzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
benzyl N-[amino-[[4-(1-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate has a molecular weight of 552.55 g/mol, XLogP of 5.11, 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-benzoylpiperidin-4-yl)-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 67152874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).