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

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

(1R,2S,4R)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide (PubChem CID 170330188) has the molecular formula C22H29Cl2FN2O3 and a molecular weight of 459.39 g/mol. Its IUPAC name is (1R,2S,4R)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name	(1R,2S,4R)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
PubChem CID	170330188
Molecular Formula	C22H29Cl2FN2O3
Molecular Weight	459.39 g/mol
Exact Mass	458.15
IUPAC Name	(1R,2S,4R)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
SMILES	CC(=O)N[C@@H]1C[C@H](CO)[C@H](C(=O)NC(c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChI	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?/m1/s1
InChIKey	GBSAXIIHUQJVCD-RGDFPZIVSA-N
XLogP	4.39
TPSA	78.43 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.39
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide?

The IUPAC name of (1R,2S,4R)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide (CID 170330188) is (1R,2S,4R)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide.

What is the SMILES notation for (1R,2S,4R)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide?

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

The InChIKey is GBSAXIIHUQJVCD-RGDFPZIVSA-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?/m1/s1.

What are the key properties of (1R,2S,4R)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide?

(1R,2S,4R)-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 (1R,2S,4R)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 170330188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).