4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile

C26H28FN3O4S — CID 69292837

IUPAC4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)C4CC4)ccc3OC3CCCC3)CC2)c(F)c1
InChIInChI=1S/C26H28FN3O4S/c27-23-15-18(17-28)5-9-24(23)29-11-13-30(14-12-29)26(31)22-16-21(35(32,33)20-6-7-20)8-10-25(22)34-19-3-1-2-4-19/h5,8-10,15-16,19-20H,1-4,6-7,11-14H2
InChIKeyVQQIYITZENCHCT-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.92
Rot. Bonds6

About 4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile

4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 69292837) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID69292837
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)C4CC4)ccc3OC3CCCC3)CC2)c(F)c1
InChIInChI=1S/C26H28FN3O4S/c27-23-15-18(17-28)5-9-24(23)29-11-13-30(14-12-29)26(31)22-16-21(35(32,33)20-6-7-20)8-10-25(22)34-19-3-1-2-4-19/h5,8-10,15-16,19-20H,1-4,6-7,11-14H2
InChIKeyVQQIYITZENCHCT-UHFFFAOYSA-N
XLogP3.92
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-4-(2-methoxyethoxy)-N-methylbenzenesulfonamide
CID 69291962
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 69038374
2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile
CID 21100209
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(cyclobutylmethoxy)-N-methylbenzenesulfonamide
CID 69292816
3,5-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 69290553
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide
CID 91606916

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile (CID 69292837) is 4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)C4CC4)ccc3OC3CCCC3)CC2)c(F)c1.
What is the InChIKey of 4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is VQQIYITZENCHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c27-23-15-18(17-28)5-9-24(23)29-11-13-30(14-12-29)26(31)22-16-21(35(32,33)20-6-7-20)8-10-25(22)34-19-3-1-2-4-19/h5,8-10,15-16,19-20H,1-4,6-7,11-14H2.
What are the key properties of 4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 497.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 69292837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).