3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile

C32H36Cl2FN5O — CID 141358069

IUPAC3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile
SMILESN#CC1(C#N)C(C2CCCCC2)CCN1Cc1c(Cl)cc(-c2ccc(C(=O)N3CCN(CCF)CC3)cc2)cc1Cl
InChIInChI=1S/C32H36Cl2FN5O/c33-29-18-26(23-6-8-25(9-7-23)31(41)39-16-14-38(13-11-35)15-17-39)19-30(34)27(29)20-40-12-10-28(32(40,21-36)22-37)24-4-2-1-3-5-24/h6-9,18-19,24,28H,1-5,10-17,20H2
InChIKeyBLGVUCKYLGKCBN-UHFFFAOYSA-N
MW596.58 g/mol
LogP6.58
Rot. Bonds7

About 3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile

3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile (PubChem CID 141358069) has the molecular formula C32H36Cl2FN5O and a molecular weight of 596.58 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile.

Molecular Properties

Compound Name3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile
PubChem CID141358069
Molecular FormulaC32H36Cl2FN5O
Molecular Weight596.58 g/mol
Exact Mass595.23
IUPAC Name3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile
SMILESN#CC1(C#N)C(C2CCCCC2)CCN1Cc1c(Cl)cc(-c2ccc(C(=O)N3CCN(CCF)CC3)cc2)cc1Cl
InChIInChI=1S/C32H36Cl2FN5O/c33-29-18-26(23-6-8-25(9-7-23)31(41)39-16-14-38(13-11-35)15-17-39)19-30(34)27(29)20-40-12-10-28(32(40,21-36)22-37)24-4-2-1-3-5-24/h6-9,18-19,24,28H,1-5,10-17,20H2
InChIKeyBLGVUCKYLGKCBN-UHFFFAOYSA-N
XLogP6.58
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.58
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride
CID 87368109
1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one
CID 87633186
4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylic acid
CID 69088248
(4-tert-butylphenyl)-[4-(2-fluoroethyl)piperazin-1-yl]methanone
CID 88873532
butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate
CID 67522807
1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one
CID 68946493
[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077
tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671513
3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 73407558
4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid
CID 24852105
2-chloro-4-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228856
3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
CID 115347996

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile?
The IUPAC name of 3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile (CID 141358069) is 3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile.
What is the SMILES notation for 3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile?
The canonical SMILES for 3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile is N#CC1(C#N)C(C2CCCCC2)CCN1Cc1c(Cl)cc(-c2ccc(C(=O)N3CCN(CCF)CC3)cc2)cc1Cl.
What is the InChIKey of 3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile?
The InChIKey is BLGVUCKYLGKCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2FN5O/c33-29-18-26(23-6-8-25(9-7-23)31(41)39-16-14-38(13-11-35)15-17-39)19-30(34)27(29)20-40-12-10-28(32(40,21-36)22-37)24-4-2-1-3-5-24/h6-9,18-19,24,28H,1-5,10-17,20H2.
What are the key properties of 3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile?
3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile has a molecular weight of 596.58 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile is sourced from PubChem (CID 141358069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).