benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

C30H24F3N5O4 — CID 67152833

IUPACbenzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESN#Cc1ccccc1C(=O)N1CC=C(c2ccc(C(=O)NC(N)=NC(=O)OCc3ccccc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H24F3N5O4/c31-30(32,33)25-16-21(26(39)36-28(35)37-29(41)42-18-19-6-2-1-3-7-19)10-11-23(25)20-12-14-38(15-13-20)27(40)24-9-5-4-8-22(24)17-34/h1-12,16H,13-15,18H2,(H3,35,36,37,39,41)
InChIKeyZIKZVQKQSRPAPO-UHFFFAOYSA-N
MW575.55 g/mol
LogP4.89
Rot. Bonds5

About benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (PubChem CID 67152833) has the molecular formula C30H24F3N5O4 and a molecular weight of 575.55 g/mol. Its IUPAC name is benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
PubChem CID67152833
Molecular FormulaC30H24F3N5O4
Molecular Weight575.55 g/mol
Exact Mass575.18
IUPAC Namebenzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESN#Cc1ccccc1C(=O)N1CC=C(c2ccc(C(=O)NC(N)=NC(=O)OCc3ccccc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H24F3N5O4/c31-30(32,33)25-16-21(26(39)36-28(35)37-29(41)42-18-19-6-2-1-3-7-19)10-11-23(25)20-12-14-38(15-13-20)27(40)24-9-5-4-8-22(24)17-34/h1-12,16H,13-15,18H2,(H3,35,36,37,39,41)
InChIKeyZIKZVQKQSRPAPO-UHFFFAOYSA-N
XLogP4.89
TPSA137.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (CID 67152833) is benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is N#Cc1ccccc1C(=O)N1CC=C(c2ccc(C(=O)NC(N)=NC(=O)OCc3ccccc3)cc2C(F)(F)F)CC1.
What is the InChIKey of benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The InChIKey is ZIKZVQKQSRPAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O4/c31-30(32,33)25-16-21(26(39)36-28(35)37-29(41)42-18-19-6-2-1-3-7-19)10-11-23(25)20-12-14-38(15-13-20)27(40)24-9-5-4-8-22(24)17-34/h1-12,16H,13-15,18H2,(H3,35,36,37,39,41).
What are the key properties of benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate has a molecular weight of 575.55 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[[4-[1-(2-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 67152833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).