3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile

C27H26F2N4 — CID 170175941

IUPAC3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile
SMILESC=C(Nc1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2F)CC1)C1=NCC=CC=C1
InChIInChI=1S/C27H26F2N4/c1-19(25-5-3-2-4-12-31-25)32-26-16-21(18-30)6-9-27(26)33-13-10-20(11-14-33)15-22-7-8-23(28)17-24(22)29/h2-9,16-17,20,32H,1,10-15H2
InChIKeyTXGMWWZJYGTZLQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.79
Rot. Bonds6

About 3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile

3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile (PubChem CID 170175941) has the molecular formula C27H26F2N4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile
PubChem CID170175941
Molecular FormulaC27H26F2N4
Molecular Weight444.53 g/mol
Exact Mass444.21
IUPAC Name3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile
SMILESC=C(Nc1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2F)CC1)C1=NCC=CC=C1
InChIInChI=1S/C27H26F2N4/c1-19(25-5-3-2-4-12-31-25)32-26-16-21(18-30)6-9-27(26)33-13-10-20(11-14-33)15-22-7-8-23(28)17-24(22)29/h2-9,16-17,20,32H,1,10-15H2
InChIKeyTXGMWWZJYGTZLQ-UHFFFAOYSA-N
XLogP5.79
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-[[(3E,5Z)-4-ethyl-3-methylhepta-1,3,5-trien-2-yl]amino]benzonitrile
CID 170175855
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-3-(2-ethylphenyl)benzonitrile
CID 170175792
4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[1-(6-methyl-2-methylidene-1H-pyridin-3-yl)ethenylamino]benzonitrile
CID 170175943
3-[2-(2,2-difluoroethyl)-3-pyridinyl]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile
CID 170175996
3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
CID 90038871
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methylpyridin-3-amine
CID 170175766
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-difluoro-2-methoxybenzamide
CID 151568344
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide
CID 150407559
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1,2-thiazole-3-carboxamide
CID 151939823
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 148777956
2-cyano-N-[5-fluoro-2-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 168523364
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile (CID 170175941) is 3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile is C=C(Nc1cc(C#N)ccc1N1CCC(Cc2ccc(F)cc2F)CC1)C1=NCC=CC=C1.
What is the InChIKey of 3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile?
The InChIKey is TXGMWWZJYGTZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4/c1-19(25-5-3-2-4-12-31-25)32-26-16-21(18-30)6-9-27(26)33-13-10-20(11-14-33)15-22-7-8-23(28)17-24(22)29/h2-9,16-17,20,32H,1,10-15H2.
What are the key properties of 3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile?
3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile has a molecular weight of 444.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2H-azepin-7-yl)ethenylamino]-4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 170175941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).