trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide

C22H29Cl2FN2O3 — CID 170330439

IUPACtrans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(CCO)CCCC2)C1
InChIInChI=1S/C22H29Cl2FN2O3/c1-13(29)26-15-5-4-14(12-15)21(30)27-20(22(10-11-28)8-2-3-9-22)18-17(25)7-6-16(23)19(18)24/h6-7,14-15,20,28H,2-5,8-12H2,1H3,(H,26,29)(H,27,30)/t14-,15-,20-/m1/s1
InChIKeyJTXFDWIDZWIVKG-STXHMFSFSA-N
MW459.39 g/mol
LogP4.54
Rot. Bonds7

About trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide

trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide (PubChem CID 170330439) has the molecular formula C22H29Cl2FN2O3 and a molecular weight of 459.39 g/mol. Its IUPAC name is trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide
PubChem CID170330439
Molecular FormulaC22H29Cl2FN2O3
Molecular Weight459.39 g/mol
Exact Mass458.15
IUPAC Nametrans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(CCO)CCCC2)C1
InChIInChI=1S/C22H29Cl2FN2O3/c1-13(29)26-15-5-4-14(12-15)21(30)27-20(22(10-11-28)8-2-3-9-22)18-17(25)7-6-16(23)19(18)24/h6-7,14-15,20,28H,2-5,8-12H2,1H3,(H,26,29)(H,27,30)/t14-,15-,20-/m1/s1
InChIKeyJTXFDWIDZWIVKG-STXHMFSFSA-N
XLogP4.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 54.54
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 trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide (CID 170330439) is trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide is CC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(CCO)CCCC2)C1.
What is the InChIKey of trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide?
The InChIKey is JTXFDWIDZWIVKG-STXHMFSFSA-N. The full InChI is InChI=1S/C22H29Cl2FN2O3/c1-13(29)26-15-5-4-14(12-15)21(30)27-20(22(10-11-28)8-2-3-9-22)18-17(25)7-6-16(23)19(18)24/h6-7,14-15,20,28H,2-5,8-12H2,1H3,(H,26,29)(H,27,30)/t14-,15-,20-/m1/s1.
What are the key properties of trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 459.39 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-[1-(2-hydroxyethyl)cyclopentyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 170330439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).