(8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide

C23H34Cl2FNO2 — CID 170580845

IUPAC(8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide
SMILESCC(CCCCC[C@H](C)O)C(=O)NC(c1c(F)ccc(Cl)c1Cl)C1(C)CCCC1
InChIInChI=1S/C23H34Cl2FNO2/c1-15(9-5-4-6-10-16(2)28)22(29)27-21(23(3)13-7-8-14-23)19-18(26)12-11-17(24)20(19)25/h11-12,15-16,21,28H,4-10,13-14H2,1-3H3,(H,27,29)/t15?,16-,21?/m0/s1
InChIKeyGOTRALXPCDNWEH-TZQQIIETSA-N
MW446.43 g/mol
LogP6.84
Rot. Bonds10

About (8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide

(8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide (PubChem CID 170580845) has the molecular formula C23H34Cl2FNO2 and a molecular weight of 446.43 g/mol. Its IUPAC name is (8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide.

Molecular Properties

Compound Name(8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide
PubChem CID170580845
Molecular FormulaC23H34Cl2FNO2
Molecular Weight446.43 g/mol
Exact Mass445.20
IUPAC Name(8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide
SMILESCC(CCCCC[C@H](C)O)C(=O)NC(c1c(F)ccc(Cl)c1Cl)C1(C)CCCC1
InChIInChI=1S/C23H34Cl2FNO2/c1-15(9-5-4-6-10-16(2)28)22(29)27-21(23(3)13-7-8-14-23)19-18(26)12-11-17(24)20(19)25/h11-12,15-16,21,28H,4-10,13-14H2,1-3H3,(H,27,29)/t15?,16-,21?/m0/s1
InChIKeyGOTRALXPCDNWEH-TZQQIIETSA-N
XLogP6.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide?
The IUPAC name of (8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide (CID 170580845) is (8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide.
What is the SMILES notation for (8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide?
The canonical SMILES for (8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide is CC(CCCCC[C@H](C)O)C(=O)NC(c1c(F)ccc(Cl)c1Cl)C1(C)CCCC1.
What is the InChIKey of (8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide?
The InChIKey is GOTRALXPCDNWEH-TZQQIIETSA-N. The full InChI is InChI=1S/C23H34Cl2FNO2/c1-15(9-5-4-6-10-16(2)28)22(29)27-21(23(3)13-7-8-14-23)19-18(26)12-11-17(24)20(19)25/h11-12,15-16,21,28H,4-10,13-14H2,1-3H3,(H,27,29)/t15?,16-,21?/m0/s1.
What are the key properties of (8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide?
(8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide has a molecular weight of 446.43 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide is sourced from PubChem (CID 170580845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).