tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate

C24H25FN4O2 — CID 170357435

IUPACtert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccc(-c3ccc(C#N)c(F)c3)c2C#N)CC1
InChIInChI=1S/C24H25FN4O2/c1-24(2,3)31-23(30)28-18-9-11-29(12-10-18)22-6-4-5-19(20(22)15-27)16-7-8-17(14-26)21(25)13-16/h4-8,13,18H,9-12H2,1-3H3,(H,28,30)
InChIKeyBTIJKKMJQJVCJR-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate (PubChem CID 170357435) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
PubChem CID170357435
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Nametert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccc(-c3ccc(C#N)c(F)c3)c2C#N)CC1
InChIInChI=1S/C24H25FN4O2/c1-24(2,3)31-23(30)28-18-9-11-29(12-10-18)22-6-4-5-19(20(22)15-27)16-7-8-17(14-26)21(25)13-16/h4-8,13,18H,9-12H2,1-3H3,(H,28,30)
InChIKeyBTIJKKMJQJVCJR-UHFFFAOYSA-N
XLogP4.73
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate
CID 174074276
methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate
CID 177282741
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamate
CID 118483182
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate
CID 59656675
methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
CID 165141522
methyl 2-[4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-1-yl]acetate
CID 118483097
[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate
CID 140837188
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 170121006

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate (CID 170357435) is tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cccc(-c3ccc(C#N)c(F)c3)c2C#N)CC1.
What is the InChIKey of tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate?
The InChIKey is BTIJKKMJQJVCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-24(2,3)31-23(30)28-18-9-11-29(12-10-18)22-6-4-5-19(20(22)15-27)16-7-8-17(14-26)21(25)13-16/h4-8,13,18H,9-12H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate has a molecular weight of 420.49 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 170357435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).