cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide

C22H25ClF4N2O3 — CID 170330193

IUPACcis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1C[C@H](C(=O)N[C@H](c2cc(O)cc(Cl)c2F)C23CCC(F)(CC2)C3)CC1(F)F
InChIInChI=1S/C22H25ClF4N2O3/c1-11(30)28-16-6-12(9-22(16,26)27)19(32)29-18(14-7-13(31)8-15(23)17(14)24)20-2-4-21(25,10-20)5-3-20/h7-8,12,16,18,31H,2-6,9-10H2,1H3,(H,28,30)(H,29,32)/t12-,16+,18+,20?,21?/m0/s1
InChIKeyQXYFSGLYUSSHBH-MVVQZZFSSA-N
MW476.90 g/mol
LogP4.56
Rot. Bonds5

About cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide

cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 170330193) has the molecular formula C22H25ClF4N2O3 and a molecular weight of 476.90 g/mol. Its IUPAC name is cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
PubChem CID170330193
Molecular FormulaC22H25ClF4N2O3
Molecular Weight476.90 g/mol
Exact Mass476.15
IUPAC Namecis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESCC(=O)N[C@@H]1C[C@H](C(=O)N[C@H](c2cc(O)cc(Cl)c2F)C23CCC(F)(CC2)C3)CC1(F)F
InChIInChI=1S/C22H25ClF4N2O3/c1-11(30)28-16-6-12(9-22(16,26)27)19(32)29-18(14-7-13(31)8-15(23)17(14)24)20-2-4-21(25,10-20)5-3-20/h7-8,12,16,18,31H,2-6,9-10H2,1H3,(H,28,30)(H,29,32)/t12-,16+,18+,20?,21?/m0/s1
InChIKeyQXYFSGLYUSSHBH-MVVQZZFSSA-N
XLogP4.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide (CID 170330193) is cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide is CC(=O)N[C@@H]1C[C@H](C(=O)N[C@H](c2cc(O)cc(Cl)c2F)C23CCC(F)(CC2)C3)CC1(F)F.
What is the InChIKey of cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
The InChIKey is QXYFSGLYUSSHBH-MVVQZZFSSA-N. The full InChI is InChI=1S/C22H25ClF4N2O3/c1-11(30)28-16-6-12(9-22(16,26)27)19(32)29-18(14-7-13(31)8-15(23)17(14)24)20-2-4-21(25,10-20)5-3-20/h7-8,12,16,18,31H,2-6,9-10H2,1H3,(H,28,30)(H,29,32)/t12-,16+,18+,20?,21?/m0/s1.
What are the key properties of cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 476.90 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-4-acetamido-N-[(S)-(3-chloro-2-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 170330193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).