N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide

C28H29FN2O2 — CID 138738202

IUPACN-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide
SMILESCc1ccc(-c2ccccc2)c(C(=O)NC2(COc3ccc(F)cn3)CC[C@H]2C2CC2C)c1
InChIInChI=1S/C28H29FN2O2/c1-18-8-10-22(20-6-4-3-5-7-20)24(14-18)27(32)31-28(13-12-25(28)23-15-19(23)2)17-33-26-11-9-21(29)16-30-26/h3-11,14,16,19,23,25H,12-13,15,17H2,1-2H3,(H,31,32)/t19?,23?,25-,28?/m0/s1
InChIKeyBAZMMSCKZDYICG-XPPTWTIJSA-N
MW444.55 g/mol
LogP5.81
Rot. Bonds7

About N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide

N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide (PubChem CID 138738202) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide
PubChem CID138738202
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC NameN-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide
SMILESCc1ccc(-c2ccccc2)c(C(=O)NC2(COc3ccc(F)cn3)CC[C@H]2C2CC2C)c1
InChIInChI=1S/C28H29FN2O2/c1-18-8-10-22(20-6-4-3-5-7-20)24(14-18)27(32)31-28(13-12-25(28)23-15-19(23)2)17-33-26-11-9-21(29)16-30-26/h3-11,14,16,19,23,25H,12-13,15,17H2,1-2H3,(H,31,32)/t19?,23?,25-,28?/m0/s1
InChIKeyBAZMMSCKZDYICG-XPPTWTIJSA-N
XLogP5.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide?
The IUPAC name of N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide (CID 138738202) is N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide.
What is the SMILES notation for N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide?
The canonical SMILES for N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide is Cc1ccc(-c2ccccc2)c(C(=O)NC2(COc3ccc(F)cn3)CC[C@H]2C2CC2C)c1.
What is the InChIKey of N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide?
The InChIKey is BAZMMSCKZDYICG-XPPTWTIJSA-N. The full InChI is InChI=1S/C28H29FN2O2/c1-18-8-10-22(20-6-4-3-5-7-20)24(14-18)27(32)31-28(13-12-25(28)23-15-19(23)2)17-33-26-11-9-21(29)16-30-26/h3-11,14,16,19,23,25H,12-13,15,17H2,1-2H3,(H,31,32)/t19?,23?,25-,28?/m0/s1.
What are the key properties of N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide?
N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide has a molecular weight of 444.55 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide is sourced from PubChem (CID 138738202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).