2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

C27H26F6N2O3 — CID 164549938

IUPAC2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)n1c(CCCc2cccc(C(F)(F)F)c2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C27H26F6N2O3/c1-16(2)35-20(8-4-6-17-5-3-7-19(13-17)26(28,29)30)10-12-23(35)25(38)34-22-14-18(15-24(36)37)9-11-21(22)27(31,32)33/h3,5,7,9-14,16H,4,6,8,15H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyYZLMTHLLVFYTCL-UHFFFAOYSA-N
MW540.50 g/mol
LogP7.16
Rot. Bonds9

About 2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 164549938) has the molecular formula C27H26F6N2O3 and a molecular weight of 540.50 g/mol. Its IUPAC name is 2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID164549938
Molecular FormulaC27H26F6N2O3
Molecular Weight540.50 g/mol
Exact Mass540.18
IUPAC Name2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)n1c(CCCc2cccc(C(F)(F)F)c2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C27H26F6N2O3/c1-16(2)35-20(8-4-6-17-5-3-7-19(13-17)26(28,29)30)10-12-23(35)25(38)34-22-14-18(15-24(36)37)9-11-21(22)27(31,32)33/h3,5,7,9-14,16H,4,6,8,15H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyYZLMTHLLVFYTCL-UHFFFAOYSA-N
XLogP7.16
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (CID 164549938) is 2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is CC(C)n1c(CCCc2cccc(C(F)(F)F)c2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is YZLMTHLLVFYTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N2O3/c1-16(2)35-20(8-4-6-17-5-3-7-19(13-17)26(28,29)30)10-12-23(35)25(38)34-22-14-18(15-24(36)37)9-11-21(22)27(31,32)33/h3,5,7,9-14,16H,4,6,8,15H2,1-2H3,(H,34,38)(H,36,37).
What are the key properties of 2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 540.50 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-propan-2-yl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 164549938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).