tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate

C29H29FN4O3 — CID 68800103

IUPACtert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate
SMILESCc1ncc(CN(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)c(CCF)c1OCc1cccc(C#N)c1
InChIInChI=1S/C29H29FN4O3/c1-20-27(36-19-23-7-5-6-22(14-23)16-32)26(12-13-30)24(17-33-20)18-34(28(35)37-29(2,3)4)25-10-8-21(15-31)9-11-25/h5-11,14,17H,12-13,18-19H2,1-4H3
InChIKeyFMHPKOCZMGTVRZ-UHFFFAOYSA-N
MW500.57 g/mol
LogP6.17
Rot. Bonds8

About tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate

tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate (PubChem CID 68800103) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate
PubChem CID68800103
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Nametert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate
SMILESCc1ncc(CN(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)c(CCF)c1OCc1cccc(C#N)c1
InChIInChI=1S/C29H29FN4O3/c1-20-27(36-19-23-7-5-6-22(14-23)16-32)26(12-13-30)24(17-33-20)18-34(28(35)37-29(2,3)4)25-10-8-21(15-31)9-11-25/h5-11,14,17H,12-13,18-19H2,1-4H3
InChIKeyFMHPKOCZMGTVRZ-UHFFFAOYSA-N
XLogP6.17
TPSA99.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4,6-bis(fluoromethyl)-3-pyridinyl]methyl]carbamate
CID 58636728
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane
CID 143226450
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-6-(fluoromethyl)-4-methyl-3-pyridinyl]methyl]carbamate
CID 58636872
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate
CID 68804287
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate
CID 58636860
tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate
CID 160537474
CID 89021264
CID 89021264
3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 58636772
3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160928927
tert-butyl N-[4-cyano-3-[[5-[(3-cyanophenyl)methoxy]-6-formyl-4-methyl-3-pyridinyl]methyl]phenyl]carbamate
CID 87528380
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide
CID 90839727

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate (CID 68800103) is tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate is Cc1ncc(CN(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)c(CCF)c1OCc1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate?
The InChIKey is FMHPKOCZMGTVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-20-27(36-19-23-7-5-6-22(14-23)16-32)26(12-13-30)24(17-33-20)18-34(28(35)37-29(2,3)4)25-10-8-21(15-31)9-11-25/h5-11,14,17H,12-13,18-19H2,1-4H3.
What are the key properties of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate?
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate has a molecular weight of 500.57 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 68800103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).