2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide

C24H29FN2O2 — CID 139032576

IUPAC2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC=Cc1ccc([C@H]2[C@@H](CO)N[C@@H]2CN(C(=O)c2ccccc2F)C(C)C)cc1
InChIInChI=1S/C24H29FN2O2/c1-4-7-17-10-12-18(13-11-17)23-21(26-22(23)15-28)14-27(16(2)3)24(29)19-8-5-6-9-20(19)25/h4-13,16,21-23,26,28H,14-15H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyRQDKADBGHPDYAV-DNVJHFABSA-N
MW396.51 g/mol
LogP3.83
Rot. Bonds7

About 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide

2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 139032576) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID139032576
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC=Cc1ccc([C@H]2[C@@H](CO)N[C@@H]2CN(C(=O)c2ccccc2F)C(C)C)cc1
InChIInChI=1S/C24H29FN2O2/c1-4-7-17-10-12-18(13-11-17)23-21(26-22(23)15-28)14-27(16(2)3)24(29)19-8-5-6-9-20(19)25/h4-13,16,21-23,26,28H,14-15H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyRQDKADBGHPDYAV-DNVJHFABSA-N
XLogP3.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide (CID 139032576) is 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide is CC=Cc1ccc([C@H]2[C@@H](CO)N[C@@H]2CN(C(=O)c2ccccc2F)C(C)C)cc1.
What is the InChIKey of 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is RQDKADBGHPDYAV-DNVJHFABSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-4-7-17-10-12-18(13-11-17)23-21(26-22(23)15-28)14-27(16(2)3)24(29)19-8-5-6-9-20(19)25/h4-13,16,21-23,26,28H,14-15H2,1-3H3/t21-,22-,23-/m1/s1.
What are the key properties of 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide?
2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 396.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 139032576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).