4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile

C27H21F4N5 — CID 168865940

IUPAC4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCC(N)CC3)nc3ccc(-c4ccccc4C(F)(F)F)cc23)cc1F
InChIInChI=1S/C27H21F4N5/c28-23-14-17(5-6-18(23)15-32)25-21-13-16(20-3-1-2-4-22(20)27(29,30)31)7-8-24(21)34-26(35-25)36-11-9-19(33)10-12-36/h1-8,13-14,19H,9-12,33H2
InChIKeyNFXRQKSIGWPDQA-UHFFFAOYSA-N
MW491.49 g/mol
LogP5.92
Rot. Bonds3

About 4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile (PubChem CID 168865940) has the molecular formula C27H21F4N5 and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
PubChem CID168865940
Molecular FormulaC27H21F4N5
Molecular Weight491.49 g/mol
Exact Mass491.17
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCC(N)CC3)nc3ccc(-c4ccccc4C(F)(F)F)cc23)cc1F
InChIInChI=1S/C27H21F4N5/c28-23-14-17(5-6-18(23)15-32)25-21-13-16(20-3-1-2-4-22(20)27(29,30)31)7-8-24(21)34-26(35-25)36-11-9-19(33)10-12-36/h1-8,13-14,19H,9-12,33H2
InChIKeyNFXRQKSIGWPDQA-UHFFFAOYSA-N
XLogP5.92
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-aminopiperidin-1-yl)-8-fluoro-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
CID 168865939
4-[2-(4-amino-4-methylpiperidin-1-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
CID 168865937
4-[2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
CID 168865951
4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile
CID 168865945
4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 118142175
tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate
CID 174074276
4-[2-(4-aminopiperidin-1-yl)-5-(2-methylindazol-5-yl)-4-pyridinyl]-2-fluorobenzonitrile
CID 118920627
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile
CID 118920657
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 171344151
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-6-yl)pyridazin-4-yl]-2-fluorobenzonitrile
CID 118920649
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
CID 118917219
4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-6-yl)-3-pyridinyl]-2-fluorobenzonitrile
CID 118920640

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile (CID 168865940) is 4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc(N3CCC(N)CC3)nc3ccc(-c4ccccc4C(F)(F)F)cc23)cc1F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
The InChIKey is NFXRQKSIGWPDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5/c28-23-14-17(5-6-18(23)15-32)25-21-13-16(20-3-1-2-4-22(20)27(29,30)31)7-8-24(21)34-26(35-25)36-11-9-19(33)10-12-36/h1-8,13-14,19H,9-12,33H2.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile has a molecular weight of 491.49 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 168865940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).