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

C22H29Cl2FN2O2 — CID 170330322

IUPACtrans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide
SMILESCC(=O)N[C@H]1CC[C@@](C)(C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C22H29Cl2FN2O2/c1-13(28)26-14-8-11-22(3,12-14)20(29)27-19(21(2)9-4-5-10-21)17-16(25)7-6-15(23)18(17)24/h6-7,14,19H,4-5,8-12H2,1-3H3,(H,26,28)(H,27,29)/t14-,19+,22+/m0/s1
InChIKeyKZGHFJCJPQYWFF-BPSNYSSFSA-N
MW443.39 g/mol
LogP5.57
Rot. Bonds5

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

trans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide (PubChem CID 170330322) has the molecular formula C22H29Cl2FN2O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is trans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide
PubChem CID170330322
Molecular FormulaC22H29Cl2FN2O2
Molecular Weight443.39 g/mol
Exact Mass442.16
IUPAC Nametrans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide
SMILESCC(=O)N[C@H]1CC[C@@](C)(C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C22H29Cl2FN2O2/c1-13(28)26-14-8-11-22(3,12-14)20(29)27-19(21(2)9-4-5-10-21)17-16(25)7-6-15(23)18(17)24/h6-7,14,19H,4-5,8-12H2,1-3H3,(H,26,28)(H,27,29)/t14-,19+,22+/m0/s1
InChIKeyKZGHFJCJPQYWFF-BPSNYSSFSA-N
XLogP5.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.57
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,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide (CID 170330322) is trans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide is CC(=O)N[C@H]1CC[C@@](C)(C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1.
What is the InChIKey of trans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide?
The InChIKey is KZGHFJCJPQYWFF-BPSNYSSFSA-N. The full InChI is InChI=1S/C22H29Cl2FN2O2/c1-13(28)26-14-8-11-22(3,12-14)20(29)27-19(21(2)9-4-5-10-21)17-16(25)7-6-15(23)18(17)24/h6-7,14,19H,4-5,8-12H2,1-3H3,(H,26,28)(H,27,29)/t14-,19+,22+/m0/s1.
What are the key properties of trans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide?
trans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide has a molecular weight of 443.39 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 170330322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).