tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate

C33H36F3N5O4 — CID 163255666

IUPACtert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC(C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C33H36F3N5O4/c1-21-7-9-26(39-30(42)23-11-12-37-28(18-23)33(34,35)36)20-27(21)24-17-25(38-29(19-24)41-13-15-44-16-14-41)10-8-22(2)40(6)31(43)45-32(3,4)5/h7,9,11-12,17-20,22H,13-16H2,1-6H3,(H,39,42)
InChIKeyYNBMPLBEHGDPJU-UHFFFAOYSA-N
MW623.68 g/mol
LogP6.17
Rot. Bonds5

About tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate

tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate (PubChem CID 163255666) has the molecular formula C33H36F3N5O4 and a molecular weight of 623.68 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate
PubChem CID163255666
Molecular FormulaC33H36F3N5O4
Molecular Weight623.68 g/mol
Exact Mass623.27
IUPAC Nametert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC(C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C33H36F3N5O4/c1-21-7-9-26(39-30(42)23-11-12-37-28(18-23)33(34,35)36)20-27(21)24-17-25(38-29(19-24)41-13-15-44-16-14-41)10-8-22(2)40(6)31(43)45-32(3,4)5/h7,9,11-12,17-20,22H,13-16H2,1-6H3,(H,39,42)
InChIKeyYNBMPLBEHGDPJU-UHFFFAOYSA-N
XLogP6.17
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate (CID 163255666) is tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC(C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate?
The InChIKey is YNBMPLBEHGDPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O4/c1-21-7-9-26(39-30(42)23-11-12-37-28(18-23)33(34,35)36)20-27(21)24-17-25(38-29(19-24)41-13-15-44-16-14-41)10-8-22(2)40(6)31(43)45-32(3,4)5/h7,9,11-12,17-20,22H,13-16H2,1-6H3,(H,39,42).
What are the key properties of tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate?
tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate has a molecular weight of 623.68 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate is sourced from PubChem (CID 163255666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).