3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile

C23H27FN4 — CID 171539572

IUPAC3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile
SMILESN#Cc1cc(N[C@@H]2CCCN(c3cccc(F)c3)C2)cc(N2CCCCC2)c1
InChIInChI=1S/C23H27FN4/c24-19-6-4-8-22(14-19)28-11-5-7-20(17-28)26-21-12-18(16-25)13-23(15-21)27-9-2-1-3-10-27/h4,6,8,12-15,20,26H,1-3,5,7,9-11,17H2/t20-/m1/s1
InChIKeyQVVPTYHEGGJUJJ-HXUWFJFHSA-N
MW378.50 g/mol
LogP4.77
Rot. Bonds4

About 3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile

3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile (PubChem CID 171539572) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile
PubChem CID171539572
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile
SMILESN#Cc1cc(N[C@@H]2CCCN(c3cccc(F)c3)C2)cc(N2CCCCC2)c1
InChIInChI=1S/C23H27FN4/c24-19-6-4-8-22(14-19)28-11-5-7-20(17-28)26-21-12-18(16-25)13-23(15-21)27-9-2-1-3-10-27/h4,6,8,12-15,20,26H,1-3,5,7,9-11,17H2/t20-/m1/s1
InChIKeyQVVPTYHEGGJUJJ-HXUWFJFHSA-N
XLogP4.77
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540304
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
2-amino-N-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-piperidin-1-ylphenyl]methyl]acetamide
CID 171539907
3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
CID 171997012
4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540303
N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-morpholin-4-ylpyrimidin-4-amine
CID 162368315
(3R)-1-(3-fluorophenyl)-N-(2-methoxy-5-morpholin-4-ylphenyl)piperidin-3-amine
CID 171540083
6-(4-ethylpiperazin-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyrimidin-4-amine
CID 171540065
1-[[1-(3-fluorophenyl)piperidin-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122820
ethane;1-(3-fluorophenyl)piperidin-3-ol
CID 171539689
1-methyl-N-(3-pyrrolidin-1-ylphenyl)azepan-4-amine
CID 65070389
1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide
CID 171540106

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile?
The IUPAC name of 3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile (CID 171539572) is 3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile.
What is the SMILES notation for 3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile?
The canonical SMILES for 3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile is N#Cc1cc(N[C@@H]2CCCN(c3cccc(F)c3)C2)cc(N2CCCCC2)c1.
What is the InChIKey of 3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile?
The InChIKey is QVVPTYHEGGJUJJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27FN4/c24-19-6-4-8-22(14-19)28-11-5-7-20(17-28)26-21-12-18(16-25)13-23(15-21)27-9-2-1-3-10-27/h4,6,8,12-15,20,26H,1-3,5,7,9-11,17H2/t20-/m1/s1.
What are the key properties of 3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile?
3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile has a molecular weight of 378.50 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-5-piperidin-1-ylbenzonitrile is sourced from PubChem (CID 171539572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).