(1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide

C21H25Cl2FN2O2 — CID 170578641

IUPAC(1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide
SMILESCC(=O)N[C@@H]1C=C[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C21H25Cl2FN2O2/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/h5-8,13-14,19H,3-4,9-11H2,1-2H3,(H,25,27)(H,26,28)/t13-,14-,19-/m1/s1
InChIKeyRJGLOGMGZFYFAD-PJIJBLCYSA-N
MW427.35 g/mol
LogP4.95
Rot. Bonds5

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

(1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide (PubChem CID 170578641) has the molecular formula C21H25Cl2FN2O2 and a molecular weight of 427.35 g/mol. Its IUPAC name is (1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide
PubChem CID170578641
Molecular FormulaC21H25Cl2FN2O2
Molecular Weight427.35 g/mol
Exact Mass426.13
IUPAC Name(1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide
SMILESCC(=O)N[C@@H]1C=C[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C21H25Cl2FN2O2/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/h5-8,13-14,19H,3-4,9-11H2,1-2H3,(H,25,27)(H,26,28)/t13-,14-,19-/m1/s1
InChIKeyRJGLOGMGZFYFAD-PJIJBLCYSA-N
XLogP4.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 4880322
CID 4880322
CID 11500848
CID 11500848
CID 44578075
CID 44578075
CID 53326280
CID 53326280
CID 67460197
CID 67460197
CID 67460764
CID 67460764
CID 67461391
CID 67461391
CID 46776271
CID 46776271
CID 164640210
CID 164640210
CID 10228272
CID 10228272
CID 42641238
CID 42641238
CID 46216282
CID 46216282

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide?
The IUPAC name of (1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide (CID 170578641) is (1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide.
What is the SMILES notation for (1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide?
The canonical SMILES for (1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide is CC(=O)N[C@@H]1C=C[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1.
What is the InChIKey of (1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide?
The InChIKey is RJGLOGMGZFYFAD-PJIJBLCYSA-N. The full InChI is InChI=1S/C21H25Cl2FN2O2/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/h5-8,13-14,19H,3-4,9-11H2,1-2H3,(H,25,27)(H,26,28)/t13-,14-,19-/m1/s1.
What are the key properties of (1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide?
(1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide has a molecular weight of 427.35 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopent-2-ene-1-carboxamide is sourced from PubChem (CID 170578641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).