(1R,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

About (1R,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

(1R,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 170330421) has the molecular formula C23H29Cl2F2N3O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is (1R,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 Name	(1R,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	170330421
Molecular Formula	C23H29Cl2F2N3O2
Molecular Weight	488.41 g/mol
Exact Mass	487.16
IUPAC Name	(1R,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
SMILES	CN[C@@H]1C[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C23CCC(F)(CC2)C3)C[C@@H]1NC(C)=O
InChI	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
InChIKey	YBDKFHRUOMDHJI-UVQVAXEJSA-N
XLogP	4.46
TPSA	70.23 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.41
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,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 (1R,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 170330421) is (1R,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 (1R,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 (1R,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]1C[C@@H](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 (1R,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-UVQVAXEJSA-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 (1R,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?

(1R,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 (1R,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 170330421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).