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

C21H27Cl2FN2O2 — CID 170578910

IUPACtrans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C21H27Cl2FN2O2/c1-12(27)25-14-6-5-13(11-14)20(28)26-19(21(2)9-3-4-10-21)17-16(24)8-7-15(22)18(17)23/h7-8,13-14,19H,3-6,9-11H2,1-2H3,(H,25,27)(H,26,28)/t13-,14-,19-/m1/s1
InChIKeyRXVVULNQCFMXAM-PJIJBLCYSA-N
MW429.36 g/mol
LogP5.17
Rot. Bonds5

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

trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide (PubChem CID 170578910) has the molecular formula C21H27Cl2FN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
PubChem CID170578910
Molecular FormulaC21H27Cl2FN2O2
Molecular Weight429.36 g/mol
Exact Mass428.14
IUPAC Nametrans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C21H27Cl2FN2O2/c1-12(27)25-14-6-5-13(11-14)20(28)26-19(21(2)9-3-4-10-21)17-16(24)8-7-15(22)18(17)23/h7-8,13-14,19H,3-6,9-11H2,1-2H3,(H,25,27)(H,26,28)/t13-,14-,19-/m1/s1
InChIKeyRXVVULNQCFMXAM-PJIJBLCYSA-N
XLogP5.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.17
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 trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide (CID 170578910) is trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide is CC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1.
What is the InChIKey of trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide?
The InChIKey is RXVVULNQCFMXAM-PJIJBLCYSA-N. The full InChI is InChI=1S/C21H27Cl2FN2O2/c1-12(27)25-14-6-5-13(11-14)20(28)26-19(21(2)9-3-4-10-21)17-16(24)8-7-15(22)18(17)23/h7-8,13-14,19H,3-6,9-11H2,1-2H3,(H,25,27)(H,26,28)/t13-,14-,19-/m1/s1.
What are the key properties of trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide has a molecular weight of 429.36 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 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-methylcyclopentyl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 170578910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).