4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide

C27H29F4N3O — CID 46063067

IUPAC4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCC(C)N(CC1CN(Cc2ccc[nH]2)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H29F4N3O/c1-18(2)34(26(35)19-8-10-23(28)11-9-19)15-21-14-33(16-24-7-4-12-32-24)17-25(21)20-5-3-6-22(13-20)27(29,30)31/h3-13,18,21,25,32H,14-17H2,1-2H3
InChIKeyHZJOIVXYOQBGFO-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.94
Rot. Bonds7

About 4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide

4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 46063067) has the molecular formula C27H29F4N3O and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID46063067
Molecular FormulaC27H29F4N3O
Molecular Weight487.54 g/mol
Exact Mass487.22
IUPAC Name4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCC(C)N(CC1CN(Cc2ccc[nH]2)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H29F4N3O/c1-18(2)34(26(35)19-8-10-23(28)11-9-19)15-21-14-33(16-24-7-4-12-32-24)17-25(21)20-5-3-6-22(13-20)27(29,30)31/h3-13,18,21,25,32H,14-17H2,1-2H3
InChIKeyHZJOIVXYOQBGFO-UHFFFAOYSA-N
XLogP5.94
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide (CID 46063067) is 4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide is CC(C)N(CC1CN(Cc2ccc[nH]2)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is HZJOIVXYOQBGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O/c1-18(2)34(26(35)19-8-10-23(28)11-9-19)15-21-14-33(16-24-7-4-12-32-24)17-25(21)20-5-3-6-22(13-20)27(29,30)31/h3-13,18,21,25,32H,14-17H2,1-2H3.
What are the key properties of 4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide?
4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 487.54 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-propan-2-yl-N-[[1-(1H-pyrrol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 46063067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).