tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate

C29H28F2N4O3 — CID 58636860

IUPACtert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate
SMILESCC(F)c1c(CN(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)cnc(CF)c1OCc1cccc(C#N)c1
InChIInChI=1S/C29H28F2N4O3/c1-19(31)26-23(16-34-25(13-30)27(26)37-18-22-7-5-6-21(12-22)15-33)17-35(28(36)38-29(2,3)4)24-10-8-20(14-32)9-11-24/h5-12,16,19H,13,17-18H2,1-4H3
InChIKeyATIKQHBSIVLFEA-UHFFFAOYSA-N
MW518.56 g/mol
LogP6.85
Rot. Bonds8

About tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate (PubChem CID 58636860) has the molecular formula C29H28F2N4O3 and a molecular weight of 518.56 g/mol. Its IUPAC name is tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate
PubChem CID58636860
Molecular FormulaC29H28F2N4O3
Molecular Weight518.56 g/mol
Exact Mass518.21
IUPAC Nametert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate
SMILESCC(F)c1c(CN(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)cnc(CF)c1OCc1cccc(C#N)c1
InChIInChI=1S/C29H28F2N4O3/c1-19(31)26-23(16-34-25(13-30)27(26)37-18-22-7-5-6-21(12-22)15-33)17-35(28(36)38-29(2,3)4)24-10-8-20(14-32)9-11-24/h5-12,16,19H,13,17-18H2,1-4H3
InChIKeyATIKQHBSIVLFEA-UHFFFAOYSA-N
XLogP6.85
TPSA99.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

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]-4,6-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]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate
CID 68800103
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate
CID 68804287
3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile
CID 159078464
CID 89021264
CID 89021264
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
3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160928927
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
tert-butyl N-(7-cyano-1-ethyl-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
CID 142046446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate (CID 58636860) is tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate is CC(F)c1c(CN(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)cnc(CF)c1OCc1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is ATIKQHBSIVLFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O3/c1-19(31)26-23(16-34-25(13-30)27(26)37-18-22-7-5-6-21(12-22)15-33)17-35(28(36)38-29(2,3)4)24-10-8-20(14-32)9-11-24/h5-12,16,19H,13,17-18H2,1-4H3.
What are the key properties of tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 518.56 g/mol, XLogP of 6.85, 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-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 58636860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).