(1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide

C24H31Cl2FN2O4 — CID 170578818

IUPAC(1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide
SMILESCC(=O)NC[C@H]1C[C@H](C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(CC2)CC3)C[C@H]1O
InChIInChI=1S/C24H31Cl2FN2O4/c1-12(30)28-11-15-8-14(9-17(15)31)23(33)29-22(24-5-2-13(3-6-24)4-7-24)19-20(26)16(25)10-18(32)21(19)27/h10,13-15,17,22,31-32H,2-9,11H2,1H3,(H,28,30)(H,29,33)/t13?,14-,15+,17+,22+,24?/m0/s1
InChIKeyZZCRHUMKJLQMFY-UEFNDQLXSA-N
MW501.43 g/mol
LogP4.49
Rot. Bonds6

About (1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide

(1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide (PubChem CID 170578818) has the molecular formula C24H31Cl2FN2O4 and a molecular weight of 501.43 g/mol. Its IUPAC name is (1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide
PubChem CID170578818
Molecular FormulaC24H31Cl2FN2O4
Molecular Weight501.43 g/mol
Exact Mass500.16
IUPAC Name(1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide
SMILESCC(=O)NC[C@H]1C[C@H](C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(CC2)CC3)C[C@H]1O
InChIInChI=1S/C24H31Cl2FN2O4/c1-12(30)28-11-15-8-14(9-17(15)31)23(33)29-22(24-5-2-13(3-6-24)4-7-24)19-20(26)16(25)10-18(32)21(19)27/h10,13-15,17,22,31-32H,2-9,11H2,1H3,(H,28,30)(H,29,33)/t13?,14-,15+,17+,22+,24?/m0/s1
InChIKeyZZCRHUMKJLQMFY-UEFNDQLXSA-N
XLogP4.49
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide (CID 170578818) is (1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide is CC(=O)NC[C@H]1C[C@H](C(=O)N[C@H](c2c(F)c(O)cc(Cl)c2Cl)C23CCC(CC2)CC3)C[C@H]1O.
What is the InChIKey of (1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide?
The InChIKey is ZZCRHUMKJLQMFY-UEFNDQLXSA-N. The full InChI is InChI=1S/C24H31Cl2FN2O4/c1-12(30)28-11-15-8-14(9-17(15)31)23(33)29-22(24-5-2-13(3-6-24)4-7-24)19-20(26)16(25)10-18(32)21(19)27/h10,13-15,17,22,31-32H,2-9,11H2,1H3,(H,28,30)(H,29,33)/t13?,14-,15+,17+,22+,24?/m0/s1.
What are the key properties of (1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide?
(1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide has a molecular weight of 501.43 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 170578818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).