(1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide

C24H31ClF2N2O3 — CID 170579080

IUPAC(1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)NC1CC[C@@H](C(=O)N[C@H](c2cc(Cl)c(C)c(O)c2F)C23CCC(F)(CC2)CC3)C1
InChIInChI=1S/C24H31ClF2N2O3/c1-13-18(25)12-17(19(26)20(13)31)21(23-5-8-24(27,9-6-23)10-7-23)29-22(32)15-3-4-16(11-15)28-14(2)30/h12,15-16,21,31H,3-11H2,1-2H3,(H,28,30)(H,29,32)/t15-,16?,21-,23?,24?/m1/s1
InChIKeyRHHZBNACCLUZEX-RZMGSFHOSA-N
MW468.97 g/mol
LogP5.02
Rot. Bonds5

About (1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide

(1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide (PubChem CID 170579080) has the molecular formula C24H31ClF2N2O3 and a molecular weight of 468.97 g/mol. Its IUPAC name is (1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide
PubChem CID170579080
Molecular FormulaC24H31ClF2N2O3
Molecular Weight468.97 g/mol
Exact Mass468.20
IUPAC Name(1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)NC1CC[C@@H](C(=O)N[C@H](c2cc(Cl)c(C)c(O)c2F)C23CCC(F)(CC2)CC3)C1
InChIInChI=1S/C24H31ClF2N2O3/c1-13-18(25)12-17(19(26)20(13)31)21(23-5-8-24(27,9-6-23)10-7-23)29-22(32)15-3-4-16(11-15)28-14(2)30/h12,15-16,21,31H,3-11H2,1-2H3,(H,28,30)(H,29,32)/t15-,16?,21-,23?,24?/m1/s1
InChIKeyRHHZBNACCLUZEX-RZMGSFHOSA-N
XLogP5.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.97
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of (1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide (CID 170579080) is (1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide is CC(=O)NC1CC[C@@H](C(=O)N[C@H](c2cc(Cl)c(C)c(O)c2F)C23CCC(F)(CC2)CC3)C1.
What is the InChIKey of (1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide?
The InChIKey is RHHZBNACCLUZEX-RZMGSFHOSA-N. The full InChI is InChI=1S/C24H31ClF2N2O3/c1-13-18(25)12-17(19(26)20(13)31)21(23-5-8-24(27,9-6-23)10-7-23)29-22(32)15-3-4-16(11-15)28-14(2)30/h12,15-16,21,31H,3-11H2,1-2H3,(H,28,30)(H,29,32)/t15-,16?,21-,23?,24?/m1/s1.
What are the key properties of (1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide?
(1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide has a molecular weight of 468.97 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 170579080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).