tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane

C34H40F3N5O4 — CID 163255617

IUPACtert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane
SMILESCC.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCN(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C32H34F3N5O4.C2H6/c1-21-8-9-25(38-29(41)22-10-11-36-27(18-22)32(33,34)35)20-26(21)23-17-24(37-28(19-23)40-13-15-43-16-14-40)7-6-12-39(5)30(42)44-31(2,3)4;1-2/h8-11,17-20H,12-16H2,1-5H3,(H,38,41);1-2H3
InChIKeyZXVIWTPWFYSCPE-UHFFFAOYSA-N
MW639.72 g/mol
LogP6.80
Rot. Bonds5

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

tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane (PubChem CID 163255617) has the molecular formula C34H40F3N5O4 and a molecular weight of 639.72 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane
PubChem CID163255617
Molecular FormulaC34H40F3N5O4
Molecular Weight639.72 g/mol
Exact Mass639.30
IUPAC Nametert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane
SMILESCC.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCN(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C32H34F3N5O4.C2H6/c1-21-8-9-25(38-29(41)22-10-11-36-27(18-22)32(33,34)35)20-26(21)23-17-24(37-28(19-23)40-13-15-43-16-14-40)7-6-12-39(5)30(42)44-31(2,3)4;1-2/h8-11,17-20H,12-16H2,1-5H3,(H,38,41);1-2H3
InChIKeyZXVIWTPWFYSCPE-UHFFFAOYSA-N
XLogP6.80
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-{4'-[(Cyclopropylmethyl)carbamoyl]-6-Methylbiphenyl-3-Yl}-2-Morpholin-4-Ylpyridine-4-Carboxamide
CID 24856364
N-[4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296699
N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 132067922
4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86296698
N-[3-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86296701
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]pyridine-4-carboxamide
CID 86296702
2-tert-butyl-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]pyridine-4-carboxamide
CID 86296890
3-(difluoromethyl)-N-[4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)phenyl]benzamide
CID 86297090
3-(difluoromethyl)-N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]benzamide
CID 86297480
4-(fluoromethyl)-3-(2-morpholinopyridin-4-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 86297690
N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 86297691
3-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]benzamide
CID 86297692

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane?
The IUPAC name of tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane (CID 163255617) is tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane is CC.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCN(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane?
The InChIKey is ZXVIWTPWFYSCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O4.C2H6/c1-21-8-9-25(38-29(41)22-10-11-36-27(18-22)32(33,34)35)20-26(21)23-17-24(37-28(19-23)40-13-15-43-16-14-40)7-6-12-39(5)30(42)44-31(2,3)4;1-2/h8-11,17-20H,12-16H2,1-5H3,(H,38,41);1-2H3.
What are the key properties of tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane?
tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane has a molecular weight of 639.72 g/mol, XLogP of 6.80, 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-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane is sourced from PubChem (CID 163255617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).