tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H27F3N4O2 — CID 159815368

IUPACtert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)c2)CC1
InChIInChI=1S/C27H27F3N4O2/c1-26(2,3)36-25(35)34-14-11-18(12-15-34)19-6-4-7-20(16-19)22-8-5-9-23(32-22)33-24-17-21(10-13-31-24)27(28,29)30/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,31,32,33)
InChIKeyNLNXPKWIURSLSH-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.93
Rot. Bonds4

About tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 159815368) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID159815368
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Nametert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)c2)CC1
InChIInChI=1S/C27H27F3N4O2/c1-26(2,3)36-25(35)34-14-11-18(12-15-34)19-6-4-7-20(16-19)22-8-5-9-23(32-22)33-24-17-21(10-13-31-24)27(28,29)30/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,31,32,33)
InChIKeyNLNXPKWIURSLSH-UHFFFAOYSA-N
XLogP6.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140837257
2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 57336606
2-[[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]ethylcarbamic acid
CID 66836468
N'-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethane-1,2-diamine
CID 56947356
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167442337
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175848492
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 159815368) is tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NLNXPKWIURSLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-26(2,3)36-25(35)34-14-11-18(12-15-34)19-6-4-7-20(16-19)22-8-5-9-23(32-22)33-24-17-21(10-13-31-24)27(28,29)30/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,31,32,33).
What are the key properties of tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 496.53 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 159815368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).