[5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate

C23H29ClFN3O2 — CID 69019593

IUPAC[5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2cc(Cl)ccc2F)n1CC1CCCN1
InChIInChI=1S/C23H29ClFN3O2/c1-15-22(30-23(29)27-17-6-3-2-4-7-17)13-21(19-12-16(24)9-10-20(19)25)28(15)14-18-8-5-11-26-18/h9-10,12-13,17-18,26H,2-8,11,14H2,1H3,(H,27,29)
InChIKeyKKFHPNYECJGNLC-UHFFFAOYSA-N
MW433.96 g/mol
LogP5.43
Rot. Bonds5

About [5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate

[5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate (PubChem CID 69019593) has the molecular formula C23H29ClFN3O2 and a molecular weight of 433.96 g/mol. Its IUPAC name is [5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate
PubChem CID69019593
Molecular FormulaC23H29ClFN3O2
Molecular Weight433.96 g/mol
Exact Mass433.19
IUPAC Name[5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2cc(Cl)ccc2F)n1CC1CCCN1
InChIInChI=1S/C23H29ClFN3O2/c1-15-22(30-23(29)27-17-6-3-2-4-7-17)13-21(19-12-16(24)9-10-20(19)25)28(15)14-18-8-5-11-26-18/h9-10,12-13,17-18,26H,2-8,11,14H2,1H3,(H,27,29)
InChIKeyKKFHPNYECJGNLC-UHFFFAOYSA-N
XLogP5.43
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate?
The IUPAC name of [5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate (CID 69019593) is [5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate?
The canonical SMILES for [5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate is Cc1c(OC(=O)NC2CCCCC2)cc(-c2cc(Cl)ccc2F)n1CC1CCCN1.
What is the InChIKey of [5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate?
The InChIKey is KKFHPNYECJGNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O2/c1-15-22(30-23(29)27-17-6-3-2-4-7-17)13-21(19-12-16(24)9-10-20(19)25)28(15)14-18-8-5-11-26-18/h9-10,12-13,17-18,26H,2-8,11,14H2,1H3,(H,27,29).
What are the key properties of [5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate?
[5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate has a molecular weight of 433.96 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-fluorophenyl)-2-methyl-1-(pyrrolidin-2-ylmethyl)pyrrol-3-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 69019593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).