2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide

C23H31Cl2FN2O3 — CID 170579001

IUPAC2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide
SMILESCC(=O)N[C@H]1CCCC[C@]1(O)CC(=O)N[C@H](c1c(F)ccc(Cl)c1Cl)C1(C)CCCC1
InChIInChI=1S/C23H31Cl2FN2O3/c1-14(29)27-17-7-3-4-12-23(17,31)13-18(30)28-21(22(2)10-5-6-11-22)19-16(26)9-8-15(24)20(19)25/h8-9,17,21,31H,3-7,10-13H2,1-2H3,(H,27,29)(H,28,30)/t17-,21+,23-/m0/s1
InChIKeySAOABTMWEXNTRS-LXBDKUERSA-N
MW473.42 g/mol
LogP5.07
Rot. Bonds6

About 2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide

2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide (PubChem CID 170579001) has the molecular formula C23H31Cl2FN2O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide
PubChem CID170579001
Molecular FormulaC23H31Cl2FN2O3
Molecular Weight473.42 g/mol
Exact Mass472.17
IUPAC Name2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide
SMILESCC(=O)N[C@H]1CCCC[C@]1(O)CC(=O)N[C@H](c1c(F)ccc(Cl)c1Cl)C1(C)CCCC1
InChIInChI=1S/C23H31Cl2FN2O3/c1-14(29)27-17-7-3-4-12-23(17,31)13-18(30)28-21(22(2)10-5-6-11-22)19-16(26)9-8-15(24)20(19)25/h8-9,17,21,31H,3-7,10-13H2,1-2H3,(H,27,29)(H,28,30)/t17-,21+,23-/m0/s1
InChIKeySAOABTMWEXNTRS-LXBDKUERSA-N
XLogP5.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 55.07
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 2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide?
The IUPAC name of 2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide (CID 170579001) is 2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide?
The canonical SMILES for 2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide is CC(=O)N[C@H]1CCCC[C@]1(O)CC(=O)N[C@H](c1c(F)ccc(Cl)c1Cl)C1(C)CCCC1.
What is the InChIKey of 2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide?
The InChIKey is SAOABTMWEXNTRS-LXBDKUERSA-N. The full InChI is InChI=1S/C23H31Cl2FN2O3/c1-14(29)27-17-7-3-4-12-23(17,31)13-18(30)28-21(22(2)10-5-6-11-22)19-16(26)9-8-15(24)20(19)25/h8-9,17,21,31H,3-7,10-13H2,1-2H3,(H,27,29)(H,28,30)/t17-,21+,23-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide?
2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide has a molecular weight of 473.42 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-acetamido-1-hydroxycyclohexyl]-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]acetamide is sourced from PubChem (CID 170579001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).