tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate

C31H28F3N5O2 — CID 174074276

IUPACtert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c3cc(-c4ccccc4F)c(F)cc3n2)CC1
InChIInChI=1S/C31H28F3N5O2/c1-31(2,3)41-30(40)36-20-10-12-39(13-11-20)29-37-27-16-26(34)22(21-6-4-5-7-24(21)32)15-23(27)28(38-29)18-8-9-19(17-35)25(33)14-18/h4-9,14-16,20H,10-13H2,1-3H3,(H,36,40)
InChIKeyRXTALXDIBXUNAM-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.75
Rot. Bonds4

About tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate (PubChem CID 174074276) has the molecular formula C31H28F3N5O2 and a molecular weight of 559.59 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate
PubChem CID174074276
Molecular FormulaC31H28F3N5O2
Molecular Weight559.59 g/mol
Exact Mass559.22
IUPAC Nametert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c3cc(-c4ccccc4F)c(F)cc3n2)CC1
InChIInChI=1S/C31H28F3N5O2/c1-31(2,3)41-30(40)36-20-10-12-39(13-11-20)29-37-27-16-26(34)22(21-6-4-5-7-24(21)32)15-23(27)28(38-29)18-8-9-19(17-35)25(33)14-18/h4-9,14-16,20H,10-13H2,1-3H3,(H,36,40)
InChIKeyRXTALXDIBXUNAM-UHFFFAOYSA-N
XLogP6.75
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
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
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamate
CID 118483182
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
methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate
CID 177282741
4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
CID 168865940
tert-butyl N-[1-[4-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 170121006
tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 165141473
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
[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-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate (CID 174074276) is tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c3cc(-c4ccccc4F)c(F)cc3n2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is RXTALXDIBXUNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O2/c1-31(2,3)41-30(40)36-20-10-12-39(13-11-20)29-37-27-16-26(34)22(21-6-4-5-7-24(21)32)15-23(27)28(38-29)18-8-9-19(17-35)25(33)14-18/h4-9,14-16,20H,10-13H2,1-3H3,(H,36,40).
What are the key properties of tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 559.59 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 174074276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).