2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide

C21H19ClF5N3O4 — CID 175756899

IUPAC2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide
SMILESC[C@H](Oc1cc(C2(CO)CCN2C(N)=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIInChI=1S/C21H19ClF5N3O4/c1-10(21(25,26)27)34-16-8-12(20(9-31)5-6-30(20)19(28)33)15(24)7-11(16)18(32)29-17-13(22)3-2-4-14(17)23/h2-4,7-8,10,31H,5-6,9H2,1H3,(H2,28,33)(H,29,32)/t10-,20?/m0/s1
InChIKeyQLQCGOUNNVSDTR-SMNKDYLDSA-N
MW507.84 g/mol
LogP4.17
Rot. Bonds6

About 2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide

2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide (PubChem CID 175756899) has the molecular formula C21H19ClF5N3O4 and a molecular weight of 507.84 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide
PubChem CID175756899
Molecular FormulaC21H19ClF5N3O4
Molecular Weight507.84 g/mol
Exact Mass507.10
IUPAC Name2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide
SMILESC[C@H](Oc1cc(C2(CO)CCN2C(N)=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIInChI=1S/C21H19ClF5N3O4/c1-10(21(25,26)27)34-16-8-12(20(9-31)5-6-30(20)19(28)33)15(24)7-11(16)18(32)29-17-13(22)3-2-4-14(17)23/h2-4,7-8,10,31H,5-6,9H2,1H3,(H2,28,33)(H,29,32)/t10-,20?/m0/s1
InChIKeyQLQCGOUNNVSDTR-SMNKDYLDSA-N
XLogP4.17
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.84
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide?
The IUPAC name of 2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide (CID 175756899) is 2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide.
What is the SMILES notation for 2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide?
The canonical SMILES for 2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide is C[C@H](Oc1cc(C2(CO)CCN2C(N)=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F.
What is the InChIKey of 2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide?
The InChIKey is QLQCGOUNNVSDTR-SMNKDYLDSA-N. The full InChI is InChI=1S/C21H19ClF5N3O4/c1-10(21(25,26)27)34-16-8-12(20(9-31)5-6-30(20)19(28)33)15(24)7-11(16)18(32)29-17-13(22)3-2-4-14(17)23/h2-4,7-8,10,31H,5-6,9H2,1H3,(H2,28,33)(H,29,32)/t10-,20?/m0/s1.
What are the key properties of 2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide?
2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide has a molecular weight of 507.84 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide is sourced from PubChem (CID 175756899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).