(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide

C22H29Cl2FN2O3 — CID 170330228

IUPAC(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
SMILESCC(=O)N[C@H]1C[C@@H](CO)[C@@H](C(=O)NC(c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C22H29Cl2FN2O3/c1-12(29)26-14-9-13(11-28)15(10-14)21(30)27-20(22(2)7-3-4-8-22)18-17(25)6-5-16(23)19(18)24/h5-6,13-15,20,28H,3-4,7-11H2,1-2H3,(H,26,29)(H,27,30)/t13-,14-,15-,20?/m0/s1
InChIKeyGBSAXIIHUQJVCD-FEKASZRSSA-N
MW459.39 g/mol
LogP4.39
Rot. Bonds6

About (1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide

(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide (PubChem CID 170330228) has the molecular formula C22H29Cl2FN2O3 and a molecular weight of 459.39 g/mol. Its IUPAC name is (1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
PubChem CID170330228
Molecular FormulaC22H29Cl2FN2O3
Molecular Weight459.39 g/mol
Exact Mass458.15
IUPAC Name(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
SMILESCC(=O)N[C@H]1C[C@@H](CO)[C@@H](C(=O)NC(c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C22H29Cl2FN2O3/c1-12(29)26-14-9-13(11-28)15(10-14)21(30)27-20(22(2)7-3-4-8-22)18-17(25)6-5-16(23)19(18)24/h5-6,13-15,20,28H,3-4,7-11H2,1-2H3,(H,26,29)(H,27,30)/t13-,14-,15-,20?/m0/s1
InChIKeyGBSAXIIHUQJVCD-FEKASZRSSA-N
XLogP4.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide?
The IUPAC name of (1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide (CID 170330228) is (1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide?
The canonical SMILES for (1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide is CC(=O)N[C@H]1C[C@@H](CO)[C@@H](C(=O)NC(c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1.
What is the InChIKey of (1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide?
The InChIKey is GBSAXIIHUQJVCD-FEKASZRSSA-N. The full InChI is InChI=1S/C22H29Cl2FN2O3/c1-12(29)26-14-9-13(11-28)15(10-14)21(30)27-20(22(2)7-3-4-8-22)18-17(25)6-5-16(23)19(18)24/h5-6,13-15,20,28H,3-4,7-11H2,1-2H3,(H,26,29)(H,27,30)/t13-,14-,15-,20?/m0/s1.
What are the key properties of (1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide?
(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide has a molecular weight of 459.39 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 170330228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).