N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide

C23H28FN3O2 — CID 98136163

IUPACN-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide
SMILESCC(=O)NCC1CCC([C@H](NC(=O)Cc2cccc(F)c2)c2ccccn2)CC1
InChIInChI=1S/C23H28FN3O2/c1-16(28)26-15-17-8-10-19(11-9-17)23(21-7-2-3-12-25-21)27-22(29)14-18-5-4-6-20(24)13-18/h2-7,12-13,17,19,23H,8-11,14-15H2,1H3,(H,26,28)(H,27,29)/t17?,19?,23-/m0/s1
InChIKeyKBOXTXOIPPTSKR-WFHLNLCJSA-N
MW397.49 g/mol
LogP3.56
Rot. Bonds7

About N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide

N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 98136163) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide
PubChem CID98136163
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC NameN-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide
SMILESCC(=O)NCC1CCC([C@H](NC(=O)Cc2cccc(F)c2)c2ccccn2)CC1
InChIInChI=1S/C23H28FN3O2/c1-16(28)26-15-17-8-10-19(11-9-17)23(21-7-2-3-12-25-21)27-22(29)14-18-5-4-6-20(24)13-18/h2-7,12-13,17,19,23H,8-11,14-15H2,1H3,(H,26,28)(H,27,29)/t17?,19?,23-/m0/s1
InChIKeyKBOXTXOIPPTSKR-WFHLNLCJSA-N
XLogP3.56
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-phenylacetamide
CID 110241906
N-[[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]cyclobutanecarboxamide
CID 110241999
N-[[4-[acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methylphenyl)acetamide
CID 110241919
N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide
CID 98135945
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide
CID 98135966
N-[[1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]-pyridin-2-ylmethyl]acetamide
CID 110226600
N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 98136166
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(3-fluorophenyl)acetamide
CID 141220125
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-aminopyridine-3-carboxamide
CID 98136032
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-methoxybenzamide
CID 98135958
N-[(S)-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-pyridin-2-ylmethyl]acetamide
CID 92550248
1-[4-(aminomethyl)cyclohexyl]-N-[(3-fluorophenyl)methyl]-1-pyridin-2-ylmethanamine
CID 110241888

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide (CID 98136163) is N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide is CC(=O)NCC1CCC([C@H](NC(=O)Cc2cccc(F)c2)c2ccccn2)CC1.
What is the InChIKey of N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is KBOXTXOIPPTSKR-WFHLNLCJSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-16(28)26-15-17-8-10-19(11-9-17)23(21-7-2-3-12-25-21)27-22(29)14-18-5-4-6-20(24)13-18/h2-7,12-13,17,19,23H,8-11,14-15H2,1H3,(H,26,28)(H,27,29)/t17?,19?,23-/m0/s1.
What are the key properties of N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide?
N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 397.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 98136163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).