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

C21H28Cl2FN3O2 — CID 170330453

IUPAC3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)NC1CC(C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)CC1N
InChIInChI=1S/C21H28Cl2FN3O2/c1-11(28)26-16-10-12(9-15(16)25)20(29)27-19(21(2)7-3-4-8-21)17-14(24)6-5-13(22)18(17)23/h5-6,12,15-16,19H,3-4,7-10,25H2,1-2H3,(H,26,28)(H,27,29)/t12?,15?,16?,19-/m1/s1
InChIKeyHQYUNIIEVSINPG-KGKWDUAPSA-N
MW444.38 g/mol
LogP4.11
Rot. Bonds5

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

3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide (PubChem CID 170330453) has the molecular formula C21H28Cl2FN3O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
PubChem CID170330453
Molecular FormulaC21H28Cl2FN3O2
Molecular Weight444.38 g/mol
Exact Mass443.15
IUPAC Name3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)NC1CC(C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)CC1N
InChIInChI=1S/C21H28Cl2FN3O2/c1-11(28)26-16-10-12(9-15(16)25)20(29)27-19(21(2)7-3-4-8-21)17-14(24)6-5-13(22)18(17)23/h5-6,12,15-16,19H,3-4,7-10,25H2,1-2H3,(H,26,28)(H,27,29)/t12?,15?,16?,19-/m1/s1
InChIKeyHQYUNIIEVSINPG-KGKWDUAPSA-N
XLogP4.11
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.11
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 3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of 3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide (CID 170330453) is 3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide is CC(=O)NC1CC(C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)CC1N.
What is the InChIKey of 3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide?
The InChIKey is HQYUNIIEVSINPG-KGKWDUAPSA-N. The full InChI is InChI=1S/C21H28Cl2FN3O2/c1-11(28)26-16-10-12(9-15(16)25)20(29)27-19(21(2)7-3-4-8-21)17-14(24)6-5-13(22)18(17)23/h5-6,12,15-16,19H,3-4,7-10,25H2,1-2H3,(H,26,28)(H,27,29)/t12?,15?,16?,19-/m1/s1.
What are the key properties of 3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide?
3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide has a molecular weight of 444.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 170330453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).