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

C30H29F3N4O4S — CID 67152869

IUPACbenzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCSc1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C30H29F3N4O4S/c1-42-23-10-7-21(8-11-23)27(39)37-15-13-20(14-16-37)24-12-9-22(17-25(24)30(31,32)33)26(38)35-28(34)36-29(40)41-18-19-5-3-2-4-6-19/h2-12,17,20H,13-16,18H2,1H3,(H3,34,35,36,38,40)
InChIKeyMFPLVRZCOMPXEZ-UHFFFAOYSA-N
MW598.65 g/mol
LogP5.83
Rot. Bonds6

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

benzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (PubChem CID 67152869) has the molecular formula C30H29F3N4O4S and a molecular weight of 598.65 g/mol. Its IUPAC name is benzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
PubChem CID67152869
Molecular FormulaC30H29F3N4O4S
Molecular Weight598.65 g/mol
Exact Mass598.19
IUPAC Namebenzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCSc1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C30H29F3N4O4S/c1-42-23-10-7-21(8-11-23)27(39)37-15-13-20(14-16-37)24-12-9-22(17-25(24)30(31,32)33)26(38)35-28(34)36-29(40)41-18-19-5-3-2-4-6-19/h2-12,17,20H,13-16,18H2,1H3,(H3,34,35,36,38,40)
InChIKeyMFPLVRZCOMPXEZ-UHFFFAOYSA-N
XLogP5.83
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 55.83
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-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (CID 67152869) is benzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is CSc1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of benzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The InChIKey is MFPLVRZCOMPXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O4S/c1-42-23-10-7-21(8-11-23)27(39)37-15-13-20(14-16-37)24-12-9-22(17-25(24)30(31,32)33)26(38)35-28(34)36-29(40)41-18-19-5-3-2-4-6-19/h2-12,17,20H,13-16,18H2,1H3,(H3,34,35,36,38,40).
What are the key properties of benzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
benzyl N-[amino-[[4-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate has a molecular weight of 598.65 g/mol, XLogP of 5.83, 6 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-(4-methylsulfanylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 67152869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).