cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide

C23H29Cl2F2N3O2 — CID 170330326

IUPACcis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide
SMILESCN[C@@H]1CC(C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C23CCC(F)(CC2)C3)C[C@@H]1NC(C)=O
InChIInChI=1S/C23H29Cl2F2N3O2/c1-12(31)29-17-10-13(9-16(17)28-2)21(32)30-20(18-15(26)4-3-14(24)19(18)25)22-5-7-23(27,11-22)8-6-22/h3-4,13,16-17,20,28H,5-11H2,1-2H3,(H,29,31)(H,30,32)/t13?,16-,17+,20-,22?,23?/m1/s1
InChIKeyYBDKFHRUOMDHJI-YNQRSENQSA-N
MW488.41 g/mol
LogP4.46
Rot. Bonds6

About cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide

cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide (PubChem CID 170330326) has the molecular formula C23H29Cl2F2N3O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide
PubChem CID170330326
Molecular FormulaC23H29Cl2F2N3O2
Molecular Weight488.41 g/mol
Exact Mass487.16
IUPAC Namecis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide
SMILESCN[C@@H]1CC(C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C23CCC(F)(CC2)C3)C[C@@H]1NC(C)=O
InChIInChI=1S/C23H29Cl2F2N3O2/c1-12(31)29-17-10-13(9-16(17)28-2)21(32)30-20(18-15(26)4-3-14(24)19(18)25)22-5-7-23(27,11-22)8-6-22/h3-4,13,16-17,20,28H,5-11H2,1-2H3,(H,29,31)(H,30,32)/t13?,16-,17+,20-,22?,23?/m1/s1
InChIKeyYBDKFHRUOMDHJI-YNQRSENQSA-N
XLogP4.46
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide?
The IUPAC name of cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide (CID 170330326) is cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide is CN[C@@H]1CC(C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C23CCC(F)(CC2)C3)C[C@@H]1NC(C)=O.
What is the InChIKey of cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide?
The InChIKey is YBDKFHRUOMDHJI-YNQRSENQSA-N. The full InChI is InChI=1S/C23H29Cl2F2N3O2/c1-12(31)29-17-10-13(9-16(17)28-2)21(32)30-20(18-15(26)4-3-14(24)19(18)25)22-5-7-23(27,11-22)8-6-22/h3-4,13,16-17,20,28H,5-11H2,1-2H3,(H,29,31)(H,30,32)/t13?,16-,17+,20-,22?,23?/m1/s1.
What are the key properties of cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide?
cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide has a molecular weight of 488.41 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 170330326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).