[2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone

C25H30ClFN2O2 — CID 134532495

IUPAC[2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone
SMILESCOc1cc(CNC2CCC(c3ccccc3)N2C(=O)C2CCCCC2)c(F)cc1Cl
InChIInChI=1S/C25H30ClFN2O2/c1-31-23-14-19(21(27)15-20(23)26)16-28-24-13-12-22(17-8-4-2-5-9-17)29(24)25(30)18-10-6-3-7-11-18/h2,4-5,8-9,14-15,18,22,24,28H,3,6-7,10-13,16H2,1H3
InChIKeySKSPCUKUNBAEBX-UHFFFAOYSA-N
MW444.98 g/mol
LogP5.85
Rot. Bonds6

About [2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone

[2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone (PubChem CID 134532495) has the molecular formula C25H30ClFN2O2 and a molecular weight of 444.98 g/mol. Its IUPAC name is [2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone
PubChem CID134532495
Molecular FormulaC25H30ClFN2O2
Molecular Weight444.98 g/mol
Exact Mass444.20
IUPAC Name[2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone
SMILESCOc1cc(CNC2CCC(c3ccccc3)N2C(=O)C2CCCCC2)c(F)cc1Cl
InChIInChI=1S/C25H30ClFN2O2/c1-31-23-14-19(21(27)15-20(23)26)16-28-24-13-12-22(17-8-4-2-5-9-17)29(24)25(30)18-10-6-3-7-11-18/h2,4-5,8-9,14-15,18,22,24,28H,3,6-7,10-13,16H2,1H3
InChIKeySKSPCUKUNBAEBX-UHFFFAOYSA-N
XLogP5.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone?
The IUPAC name of [2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone (CID 134532495) is [2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone is COc1cc(CNC2CCC(c3ccccc3)N2C(=O)C2CCCCC2)c(F)cc1Cl.
What is the InChIKey of [2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone?
The InChIKey is SKSPCUKUNBAEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O2/c1-31-23-14-19(21(27)15-20(23)26)16-28-24-13-12-22(17-8-4-2-5-9-17)29(24)25(30)18-10-6-3-7-11-18/h2,4-5,8-9,14-15,18,22,24,28H,3,6-7,10-13,16H2,1H3.
What are the key properties of [2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone?
[2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone has a molecular weight of 444.98 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chloro-2-fluoro-5-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 134532495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).