tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate

C25H25F3N6O4S — CID 59152580

IUPACtert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CSc2ncccc2C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C25H25F3N6O4S/c1-24(2,3)38-23(37)32-19-12-15(9-11-29-19)14-39-21-18(8-5-10-30-21)20(35)33-34-22(36)31-17-7-4-6-16(13-17)25(26,27)28/h4-13H,14H2,1-3H3,(H,33,35)(H,29,32,37)(H2,31,34,36)
InChIKeyDULUZVGEACMWMK-UHFFFAOYSA-N
MW562.57 g/mol
LogP5.60
Rot. Bonds6

About tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate (PubChem CID 59152580) has the molecular formula C25H25F3N6O4S and a molecular weight of 562.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
PubChem CID59152580
Molecular FormulaC25H25F3N6O4S
Molecular Weight562.57 g/mol
Exact Mass562.16
IUPAC Nametert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CSc2ncccc2C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C25H25F3N6O4S/c1-24(2,3)38-23(37)32-19-12-15(9-11-29-19)14-39-21-18(8-5-10-30-21)20(35)33-34-22(36)31-17-7-4-6-16(13-17)25(26,27)28/h4-13H,14H2,1-3H3,(H,33,35)(H,29,32,37)(H2,31,34,36)
InChIKeyDULUZVGEACMWMK-UHFFFAOYSA-N
XLogP5.60
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11775583
N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide
CID 59152531
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23151100
tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
CID 24996166
tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate
CID 68844756
2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 67052446
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11166118
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;hydrochloride
CID 68842926
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11235977
N-(3,5-dimethylphenyl)-2-[[2-(propylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11305473
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10458018

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate (CID 59152580) is tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CSc2ncccc2C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
The InChIKey is DULUZVGEACMWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O4S/c1-24(2,3)38-23(37)32-19-12-15(9-11-29-19)14-39-21-18(8-5-10-30-21)20(35)33-34-22(36)31-17-7-4-6-16(13-17)25(26,27)28/h4-13H,14H2,1-3H3,(H,33,35)(H,29,32,37)(H2,31,34,36).
What are the key properties of tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate has a molecular weight of 562.57 g/mol, XLogP of 5.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 59152580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).