2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide

C32H36F3N5O2 — CID 165175154

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
SMILESCCN1CCC(c2ccc(-c3cc4c(c(C(F)(F)F)c3)CN(C(CC)(C(N)=O)c3ncn5c3CCC5)C4=O)cc2)CC1
InChIInChI=1S/C32H36F3N5O2/c1-3-31(30(36)42,28-27-6-5-13-39(27)19-37-28)40-18-25-24(29(40)41)16-23(17-26(25)32(33,34)35)21-9-7-20(8-10-21)22-11-14-38(4-2)15-12-22/h7-10,16-17,19,22H,3-6,11-15,18H2,1-2H3,(H2,36,42)
InChIKeyWJIFKANWOOKFRU-UHFFFAOYSA-N
MW579.67 g/mol
LogP5.46
Rot. Bonds7

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide (PubChem CID 165175154) has the molecular formula C32H36F3N5O2 and a molecular weight of 579.67 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
PubChem CID165175154
Molecular FormulaC32H36F3N5O2
Molecular Weight579.67 g/mol
Exact Mass579.28
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
SMILESCCN1CCC(c2ccc(-c3cc4c(c(C(F)(F)F)c3)CN(C(CC)(C(N)=O)c3ncn5c3CCC5)C4=O)cc2)CC1
InChIInChI=1S/C32H36F3N5O2/c1-3-31(30(36)42,28-27-6-5-13-39(27)19-37-28)40-18-25-24(29(40)41)16-23(17-26(25)32(33,34)35)21-9-7-20(8-10-21)22-11-14-38(4-2)15-12-22/h7-10,16-17,19,22H,3-6,11-15,18H2,1-2H3,(H2,36,42)
InChIKeyWJIFKANWOOKFRU-UHFFFAOYSA-N
XLogP5.46
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide (CID 165175154) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide is CCN1CCC(c2ccc(-c3cc4c(c(C(F)(F)F)c3)CN(C(CC)(C(N)=O)c3ncn5c3CCC5)C4=O)cc2)CC1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?
The InChIKey is WJIFKANWOOKFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O2/c1-3-31(30(36)42,28-27-6-5-13-39(27)19-37-28)40-18-25-24(29(40)41)16-23(17-26(25)32(33,34)35)21-9-7-20(8-10-21)22-11-14-38(4-2)15-12-22/h7-10,16-17,19,22H,3-6,11-15,18H2,1-2H3,(H2,36,42).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide has a molecular weight of 579.67 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide is sourced from PubChem (CID 165175154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).