tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate

C26H28F3N5O5S — CID 123817629

IUPACtert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(/N=C(\N)Nc3ccc(S(C)(=O)=O)cc3OCC(F)(F)F)nc2)cc1
InChIInChI=1S/C26H28F3N5O5S/c1-25(2,3)39-24(35)32-18-8-5-16(6-9-18)17-7-12-22(31-14-17)34-23(30)33-20-11-10-19(40(4,36)37)13-21(20)38-15-26(27,28)29/h5-14H,15H2,1-4H3,(H,32,35)(H3,30,31,33,34)
InChIKeyJLFKPXJCUDDXFB-UHFFFAOYSA-N
MW579.60 g/mol
LogP5.50
Rot. Bonds7

About tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate

tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate (PubChem CID 123817629) has the molecular formula C26H28F3N5O5S and a molecular weight of 579.60 g/mol. Its IUPAC name is tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate
PubChem CID123817629
Molecular FormulaC26H28F3N5O5S
Molecular Weight579.60 g/mol
Exact Mass579.18
IUPAC Nametert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(/N=C(\N)Nc3ccc(S(C)(=O)=O)cc3OCC(F)(F)F)nc2)cc1
InChIInChI=1S/C26H28F3N5O5S/c1-25(2,3)39-24(35)32-18-8-5-16(6-9-18)17-7-12-22(31-14-17)34-23(30)33-20-11-10-19(40(4,36)37)13-21(20)38-15-26(27,28)29/h5-14H,15H2,1-4H3,(H,32,35)(H3,30,31,33,34)
InChIKeyJLFKPXJCUDDXFB-UHFFFAOYSA-N
XLogP5.50
TPSA145.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline
CID 172535789
tert-butyl 2-[4-[2-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
CID 159003086
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53224655
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
tert-butyl N-[4-[6-(diaminomethylideneamino)-2-methyl-3-pyridinyl]phenyl]carbamate
CID 123663505
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
2-chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-3-carboxylic acid
CID 53224663
tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69487918
2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-2-methylpropanamide
CID 119286134
2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate
CID 3391907

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate (CID 123817629) is tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(/N=C(\N)Nc3ccc(S(C)(=O)=O)cc3OCC(F)(F)F)nc2)cc1.
What is the InChIKey of tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate?
The InChIKey is JLFKPXJCUDDXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O5S/c1-25(2,3)39-24(35)32-18-8-5-16(6-9-18)17-7-12-22(31-14-17)34-23(30)33-20-11-10-19(40(4,36)37)13-21(20)38-15-26(27,28)29/h5-14H,15H2,1-4H3,(H,32,35)(H3,30,31,33,34).
What are the key properties of tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate?
tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate has a molecular weight of 579.60 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-[[amino-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]methylidene]amino]-3-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 123817629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).