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

C30H29F3N4O6S — CID 67152807

IUPACbenzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C30H29F3N4O6S/c1-44(41,42)23-9-5-8-22(16-23)27(39)37-14-12-20(13-15-37)24-11-10-21(17-25(24)30(31,32)33)26(38)35-28(34)36-29(40)43-18-19-6-3-2-4-7-19/h2-11,16-17,20H,12-15,18H2,1H3,(H3,34,35,36,38,40)
InChIKeyLTOPMIGAASJQBG-UHFFFAOYSA-N
MW630.65 g/mol
LogP4.51
Rot. Bonds6

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

benzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (PubChem CID 67152807) has the molecular formula C30H29F3N4O6S and a molecular weight of 630.65 g/mol. Its IUPAC name is benzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
PubChem CID67152807
Molecular FormulaC30H29F3N4O6S
Molecular Weight630.65 g/mol
Exact Mass630.18
IUPAC Namebenzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C30H29F3N4O6S/c1-44(41,42)23-9-5-8-22(16-23)27(39)37-14-12-20(13-15-37)24-11-10-21(17-25(24)30(31,32)33)26(38)35-28(34)36-29(40)43-18-19-6-3-2-4-7-19/h2-11,16-17,20H,12-15,18H2,1H3,(H3,34,35,36,38,40)
InChIKeyLTOPMIGAASJQBG-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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (CID 67152807) is benzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is CS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)c1.
What is the InChIKey of benzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The InChIKey is LTOPMIGAASJQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O6S/c1-44(41,42)23-9-5-8-22(16-23)27(39)37-14-12-20(13-15-37)24-11-10-21(17-25(24)30(31,32)33)26(38)35-28(34)36-29(40)43-18-19-6-3-2-4-7-19/h2-11,16-17,20H,12-15,18H2,1H3,(H3,34,35,36,38,40).
What are the key properties of benzyl N-[amino-[[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
benzyl N-[amino-[[4-[1-(3-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-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 67152807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).