2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid

C18H18F5N3O4 — CID 156774403

IUPAC2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1N1C[C@@H](Oc2ccc(C(F)(F)F)cc2)C[C@H]1COC(F)F
InChIInChI=1S/C18H18F5N3O4/c1-25-14(15(27)28)7-24-17(25)26-8-13(6-11(26)9-29-16(19)20)30-12-4-2-10(3-5-12)18(21,22)23/h2-5,7,11,13,16H,6,8-9H2,1H3,(H,27,28)/t11-,13-/m0/s1
InChIKeyANIWIHYRTBGTRH-AAEUAGOBSA-N
MW435.35 g/mol
LogP3.40
Rot. Bonds7

About 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid

2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid (PubChem CID 156774403) has the molecular formula C18H18F5N3O4 and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid
PubChem CID156774403
Molecular FormulaC18H18F5N3O4
Molecular Weight435.35 g/mol
Exact Mass435.12
IUPAC Name2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1N1C[C@@H](Oc2ccc(C(F)(F)F)cc2)C[C@H]1COC(F)F
InChIInChI=1S/C18H18F5N3O4/c1-25-14(15(27)28)7-24-17(25)26-8-13(6-11(26)9-29-16(19)20)30-12-4-2-10(3-5-12)18(21,22)23/h2-5,7,11,13,16H,6,8-9H2,1H3,(H,27,28)/t11-,13-/m0/s1
InChIKeyANIWIHYRTBGTRH-AAEUAGOBSA-N
XLogP3.40
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid (CID 156774403) is 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1N1C[C@@H](Oc2ccc(C(F)(F)F)cc2)C[C@H]1COC(F)F.
What is the InChIKey of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is ANIWIHYRTBGTRH-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H18F5N3O4/c1-25-14(15(27)28)7-24-17(25)26-8-13(6-11(26)9-29-16(19)20)30-12-4-2-10(3-5-12)18(21,22)23/h2-5,7,11,13,16H,6,8-9H2,1H3,(H,27,28)/t11-,13-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid?
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 435.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 156774403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).