2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone

C30H37Cl3FN3O — CID 54373145

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@@](CCN2CCN(C3CCCCC3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C30H37Cl3FN3O/c31-25-7-4-8-28(34)24(25)20-29(38)37-14-12-30(21-37,22-9-10-26(32)27(33)19-22)11-13-35-15-17-36(18-16-35)23-5-2-1-3-6-23/h4,7-10,19,23H,1-3,5-6,11-18,20-21H2/t30-/m1/s1
InChIKeyUUQBNZAHVXFIQO-SSEXGKCCSA-N
MW581.00 g/mol
LogP6.84
Rot. Bonds7

About 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone (PubChem CID 54373145) has the molecular formula C30H37Cl3FN3O and a molecular weight of 581.00 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
PubChem CID54373145
Molecular FormulaC30H37Cl3FN3O
Molecular Weight581.00 g/mol
Exact Mass579.20
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@@](CCN2CCN(C3CCCCC3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C30H37Cl3FN3O/c31-25-7-4-8-28(34)24(25)20-29(38)37-14-12-30(21-37,22-9-10-26(32)27(33)19-22)11-13-35-15-17-36(18-16-35)23-5-2-1-3-6-23/h4,7-10,19,23H,1-3,5-6,11-18,20-21H2/t30-/m1/s1
InChIKeyUUQBNZAHVXFIQO-SSEXGKCCSA-N
XLogP6.84
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone (CID 54373145) is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CC[C@@](CCN2CCN(C3CCCCC3)CC2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is UUQBNZAHVXFIQO-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H37Cl3FN3O/c31-25-7-4-8-28(34)24(25)20-29(38)37-14-12-30(21-37,22-9-10-26(32)27(33)19-22)11-13-35-15-17-36(18-16-35)23-5-2-1-3-6-23/h4,7-10,19,23H,1-3,5-6,11-18,20-21H2/t30-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 581.00 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 54373145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).