trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide

C22H26Cl2F2N2O3 — CID 170578901

IUPACtrans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C22H26Cl2F2N2O3/c1-11(29)27-13-3-2-12(8-13)20(31)28-19(21-4-6-22(26,10-21)7-5-21)16-17(24)14(23)9-15(30)18(16)25/h9,12-13,19,30H,2-8,10H2,1H3,(H,27,29)(H,28,31)/t12-,13-,19-,21?,22?/m1/s1
InChIKeyZRQHEFFRSVAQQL-WUNHASIQSA-N
MW475.36 g/mol
LogP4.97
Rot. Bonds5

About trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide

trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide (PubChem CID 170578901) has the molecular formula C22H26Cl2F2N2O3 and a molecular weight of 475.36 g/mol. Its IUPAC name is trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide
PubChem CID170578901
Molecular FormulaC22H26Cl2F2N2O3
Molecular Weight475.36 g/mol
Exact Mass474.13
IUPAC Nametrans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C1
InChIInChI=1S/C22H26Cl2F2N2O3/c1-11(29)27-13-3-2-12(8-13)20(31)28-19(21-4-6-22(26,10-21)7-5-21)16-17(24)14(23)9-15(30)18(16)25/h9,12-13,19,30H,2-8,10H2,1H3,(H,27,29)(H,28,31)/t12-,13-,19-,21?,22?/m1/s1
InChIKeyZRQHEFFRSVAQQL-WUNHASIQSA-N
XLogP4.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.97
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 trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide (CID 170578901) is trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide is CC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(F)(CC2)C3)C1.
What is the InChIKey of trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide?
The InChIKey is ZRQHEFFRSVAQQL-WUNHASIQSA-N. The full InChI is InChI=1S/C22H26Cl2F2N2O3/c1-11(29)27-13-3-2-12(8-13)20(31)28-19(21-4-6-22(26,10-21)7-5-21)16-17(24)14(23)9-15(30)18(16)25/h9,12-13,19,30H,2-8,10H2,1H3,(H,27,29)(H,28,31)/t12-,13-,19-,21?,22?/m1/s1.
What are the key properties of trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide has a molecular weight of 475.36 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 170578901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).