acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide

C21H27Cl2F3N2O2 — CID 170578673

IUPACacetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESCC(N)=O.CC1(C(NC(=O)[C@H]2CCC(F)(F)C2)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C19H22Cl2F3NO.C2H5NO/c1-18(7-2-3-8-18)16(14-13(22)5-4-12(20)15(14)21)25-17(26)11-6-9-19(23,24)10-11;1-2(3)4/h4-5,11,16H,2-3,6-10H2,1H3,(H,25,26);1H3,(H2,3,4)/t11-,16?;/m0./s1
InChIKeyHVRHRFMBTCAANI-NTXTZHDZSA-N
MW467.36 g/mol
LogP5.80
Rot. Bonds4

About acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide

acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 170578673) has the molecular formula C21H27Cl2F3N2O2 and a molecular weight of 467.36 g/mol. Its IUPAC name is acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

Compound Nameacetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
PubChem CID170578673
Molecular FormulaC21H27Cl2F3N2O2
Molecular Weight467.36 g/mol
Exact Mass466.14
IUPAC Nameacetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESCC(N)=O.CC1(C(NC(=O)[C@H]2CCC(F)(F)C2)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C19H22Cl2F3NO.C2H5NO/c1-18(7-2-3-8-18)16(14-13(22)5-4-12(20)15(14)21)25-17(26)11-6-9-19(23,24)10-11;1-2(3)4/h4-5,11,16H,2-3,6-10H2,1H3,(H,25,26);1H3,(H2,3,4)/t11-,16?;/m0./s1
InChIKeyHVRHRFMBTCAANI-NTXTZHDZSA-N
XLogP5.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.36
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
The IUPAC name of acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide (CID 170578673) is acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide.
What is the SMILES notation for acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
The canonical SMILES for acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide is CC(N)=O.CC1(C(NC(=O)[C@H]2CCC(F)(F)C2)c2c(F)ccc(Cl)c2Cl)CCCC1.
What is the InChIKey of acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
The InChIKey is HVRHRFMBTCAANI-NTXTZHDZSA-N. The full InChI is InChI=1S/C19H22Cl2F3NO.C2H5NO/c1-18(7-2-3-8-18)16(14-13(22)5-4-12(20)15(14)21)25-17(26)11-6-9-19(23,24)10-11;1-2(3)4/h4-5,11,16H,2-3,6-10H2,1H3,(H,25,26);1H3,(H2,3,4)/t11-,16?;/m0./s1.
What are the key properties of acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 467.36 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;(1S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 170578673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).