tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate

C27H27BrF4N4O5 — CID 170612086

IUPACtert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate
SMILESCOc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Nc2ccc(F)cc2OCCNC(=O)OC(C)(C)C)c(Br)n1
InChIInChI=1S/C27H27BrF4N4O5/c1-26(2,3)41-25(38)33-11-12-40-21-14-16(29)6-8-19(21)34-18-7-5-15(27(30,31)32)13-17(18)24(37)35-20-9-10-22(39-4)36-23(20)28/h5-10,13-14,34H,11-12H2,1-4H3,(H,33,38)(H,35,37)
InChIKeyVTPKTYJWQXPWNG-UHFFFAOYSA-N
MW643.43 g/mol
LogP6.91
Rot. Bonds9

About tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate (PubChem CID 170612086) has the molecular formula C27H27BrF4N4O5 and a molecular weight of 643.43 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate
PubChem CID170612086
Molecular FormulaC27H27BrF4N4O5
Molecular Weight643.43 g/mol
Exact Mass642.11
IUPAC Nametert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate
SMILESCOc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Nc2ccc(F)cc2OCCNC(=O)OC(C)(C)C)c(Br)n1
InChIInChI=1S/C27H27BrF4N4O5/c1-26(2,3)41-25(38)33-11-12-40-21-14-16(29)6-8-19(21)34-18-7-5-15(27(30,31)32)13-17(18)24(37)35-20-9-10-22(39-4)36-23(20)28/h5-10,13-14,34H,11-12H2,1-4H3,(H,33,38)(H,35,37)
InChIKeyVTPKTYJWQXPWNG-UHFFFAOYSA-N
XLogP6.91
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.43
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[6-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-fluoro-5-(trifluoromethyl)anilino]-2,3-difluorophenyl]butyl]carbamate
CID 170612130
N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide
CID 155452663
2-(4-fluoro-2-propan-2-ylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
CID 155452593
methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 163361333
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
2-(3-cyano-4-fluoro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
CID 155452867
tert-butyl N-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl]carbamate
CID 142503862
2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid
CID 170437979
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate (CID 170612086) is tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate is COc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Nc2ccc(F)cc2OCCNC(=O)OC(C)(C)C)c(Br)n1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate?
The InChIKey is VTPKTYJWQXPWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrF4N4O5/c1-26(2,3)41-25(38)33-11-12-40-21-14-16(29)6-8-19(21)34-18-7-5-15(27(30,31)32)13-17(18)24(37)35-20-9-10-22(39-4)36-23(20)28/h5-10,13-14,34H,11-12H2,1-4H3,(H,33,38)(H,35,37).
What are the key properties of tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate has a molecular weight of 643.43 g/mol, XLogP of 6.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[(2-bromo-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)anilino]-5-fluorophenoxy]ethyl]carbamate is sourced from PubChem (CID 170612086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).