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

C30H29F3N4O6S — CID 67152796

IUPACbenzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C30H29F3N4O6S/c1-44(41,42)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)43-18-19-5-3-2-4-6-19/h2-12,17,20H,13-16,18H2,1H3,(H3,34,35,36,38,40)
InChIKeyQCLUJSWSOZTSEK-UHFFFAOYSA-N
MW630.65 g/mol
LogP4.51
Rot. Bonds6

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

benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (PubChem CID 67152796) has the molecular formula C30H29F3N4O6S and a molecular weight of 630.65 g/mol. Its IUPAC name is benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
PubChem CID67152796
Molecular FormulaC30H29F3N4O6S
Molecular Weight630.65 g/mol
Exact Mass630.18
IUPAC Namebenzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C30H29F3N4O6S/c1-44(41,42)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)43-18-19-5-3-2-4-6-19/h2-12,17,20H,13-16,18H2,1H3,(H3,34,35,36,38,40)
InChIKeyQCLUJSWSOZTSEK-UHFFFAOYSA-N
XLogP4.51
TPSA148.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.65
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 67152836
benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 67152809
tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 66560491
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560039
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560314
4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560565
N-(diaminomethylidene)-4-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide;N-(diaminomethylidene)-4-[(3S)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 159303073
N-(diaminomethylidene)-4-[1-[2-(2-methoxyphenyl)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269534
N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269706
benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300
4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide
CID 58269547
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
CID 158400377

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (CID 67152796) is benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is CS(=O)(=O)c1ccc(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-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The InChIKey is QCLUJSWSOZTSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O6S/c1-44(41,42)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)43-18-19-5-3-2-4-6-19/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-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate has a molecular weight of 630.65 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 67152796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).