N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide

C26H33FN2O3 — CID 110160125

IUPACN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)Cc2ccc(F)cc2C)CC1
InChIInChI=1S/C26H33FN2O3/c1-18-15-22(27)10-9-20(18)16-25(32)29(3)23-11-13-26(14-12-24(23)31,17-28-19(2)30)21-7-5-4-6-8-21/h4-10,15,23-24,31H,11-14,16-17H2,1-3H3,(H,28,30)/t23-,24-,26-/m1/s1
InChIKeyOBVLBNVBVZBQHH-DGWZTRNLSA-N
MW440.56 g/mol
LogP3.51
Rot. Bonds6

About N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide

N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide (PubChem CID 110160125) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide
PubChem CID110160125
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)Cc2ccc(F)cc2C)CC1
InChIInChI=1S/C26H33FN2O3/c1-18-15-22(27)10-9-20(18)16-25(32)29(3)23-11-13-26(14-12-24(23)31,17-28-19(2)30)21-7-5-4-6-8-21/h4-10,15,23-24,31H,11-14,16-17H2,1-3H3,(H,28,30)/t23-,24-,26-/m1/s1
InChIKeyOBVLBNVBVZBQHH-DGWZTRNLSA-N
XLogP3.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide?
The IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide (CID 110160125) is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide?
The canonical SMILES for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide is CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)Cc2ccc(F)cc2C)CC1.
What is the InChIKey of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide?
The InChIKey is OBVLBNVBVZBQHH-DGWZTRNLSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-18-15-22(27)10-9-20(18)16-25(32)29(3)23-11-13-26(14-12-24(23)31,17-28-19(2)30)21-7-5-4-6-8-21/h4-10,15,23-24,31H,11-14,16-17H2,1-3H3,(H,28,30)/t23-,24-,26-/m1/s1.
What are the key properties of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide?
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide has a molecular weight of 440.56 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide is sourced from PubChem (CID 110160125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).