methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate

C24H16F12N2O3 — CID 58270974

IUPACmethyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C24H16F12N2O3/c1-41-18(39)9-37-19(40)15-3-2-11(4-16(15)23(31,32)33)17-8-20(10-38-17,24(34,35)36)12-5-13(21(25,26)27)7-14(6-12)22(28,29)30/h2-7H,8-10H2,1H3,(H,37,40)
InChIKeyDKFVUTWFFDIFPC-UHFFFAOYSA-N
MW608.38 g/mol
LogP6.34
Rot. Bonds5

About methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate

methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 58270974) has the molecular formula C24H16F12N2O3 and a molecular weight of 608.38 g/mol. Its IUPAC name is methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID58270974
Molecular FormulaC24H16F12N2O3
Molecular Weight608.38 g/mol
Exact Mass608.10
IUPAC Namemethyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C24H16F12N2O3/c1-41-18(39)9-37-19(40)15-3-2-11(4-16(15)23(31,32)33)17-8-20(10-38-17,24(34,35)36)12-5-13(21(25,26)27)7-14(6-12)22(28,29)30/h2-7H,8-10H2,1H3,(H,37,40)
InChIKeyDKFVUTWFFDIFPC-UHFFFAOYSA-N
XLogP6.34
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.38
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate (CID 58270974) is methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is DKFVUTWFFDIFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F12N2O3/c1-41-18(39)9-37-19(40)15-3-2-11(4-16(15)23(31,32)33)17-8-20(10-38-17,24(34,35)36)12-5-13(21(25,26)27)7-14(6-12)22(28,29)30/h2-7H,8-10H2,1H3,(H,37,40).
What are the key properties of methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate?
methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 608.38 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 58270974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).