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

C31H30F3N5O5 — CID 67152836

IUPACbenzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCNC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C31H30F3N5O5/c1-36-26(40)21-7-9-22(10-8-21)28(42)39-15-13-20(14-16-39)24-12-11-23(17-25(24)31(32,33)34)27(41)37-29(35)38-30(43)44-18-19-5-3-2-4-6-19/h2-12,17,20H,13-16,18H2,1H3,(H,36,40)(H3,35,37,38,41,43)
InChIKeyUEDHHBGLWOYFFZ-UHFFFAOYSA-N
MW609.61 g/mol
LogP4.47
Rot. Bonds6

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

benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (PubChem CID 67152836) has the molecular formula C31H30F3N5O5 and a molecular weight of 609.61 g/mol. Its IUPAC name is benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
PubChem CID67152836
Molecular FormulaC31H30F3N5O5
Molecular Weight609.61 g/mol
Exact Mass609.22
IUPAC Namebenzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCNC(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C31H30F3N5O5/c1-36-26(40)21-7-9-22(10-8-21)28(42)39-15-13-20(14-16-39)24-12-11-23(17-25(24)31(32,33)34)27(41)37-29(35)38-30(43)44-18-19-5-3-2-4-6-19/h2-12,17,20H,13-16,18H2,1H3,(H,36,40)(H3,35,37,38,41,43)
InChIKeyUEDHHBGLWOYFFZ-UHFFFAOYSA-N
XLogP4.47
TPSA143.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.61
LogP ≤ 54.47
H-Bond Donors ≤ 53
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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Related Compounds

benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 67152796
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560039
tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 66560491
benzyl N-[amino-[[4-[1-(4-methylsulfonylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 67152809
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
benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300
N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
CID 137358387
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
4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide
CID 58269547

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (CID 67152836) is benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is CNC(=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-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The InChIKey is UEDHHBGLWOYFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O5/c1-36-26(40)21-7-9-22(10-8-21)28(42)39-15-13-20(14-16-39)24-12-11-23(17-25(24)31(32,33)34)27(41)37-29(35)38-30(43)44-18-19-5-3-2-4-6-19/h2-12,17,20H,13-16,18H2,1H3,(H,36,40)(H3,35,37,38,41,43).
What are the key properties of benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate has a molecular weight of 609.61 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 67152836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).