[3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C42H43F3N6O2 — CID 67132976

IUPAC[3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1c(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)nc2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C42H43F3N6O2/c43-42(44,45)53-36-18-13-32(14-19-36)40-47-38(39(51(40)35-16-17-35)41(52)49-25-21-34(22-26-49)48-23-7-8-24-48)33-15-20-37(46-27-33)50(28-30-9-3-1-4-10-30)29-31-11-5-2-6-12-31/h1-6,9-15,18-20,27,34-35H,7-8,16-17,21-26,28-29H2
InChIKeyRPXMROVEMINVFX-UHFFFAOYSA-N
MW720.84 g/mol
LogP8.75
Rot. Bonds11

About [3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 67132976) has the molecular formula C42H43F3N6O2 and a molecular weight of 720.84 g/mol. Its IUPAC name is [3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID67132976
Molecular FormulaC42H43F3N6O2
Molecular Weight720.84 g/mol
Exact Mass720.34
IUPAC Name[3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1c(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)nc2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C42H43F3N6O2/c43-42(44,45)53-36-18-13-32(14-19-36)40-47-38(39(51(40)35-16-17-35)41(52)49-25-21-34(22-26-49)48-23-7-8-24-48)33-15-20-37(46-27-33)50(28-30-9-3-1-4-10-30)29-31-11-5-2-6-12-31/h1-6,9-15,18-20,27,34-35H,7-8,16-17,21-26,28-29H2
InChIKeyRPXMROVEMINVFX-UHFFFAOYSA-N
XLogP8.75
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.84
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 67132976) is [3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1c(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)nc2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is RPXMROVEMINVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F3N6O2/c43-42(44,45)53-36-18-13-32(14-19-36)40-47-38(39(51(40)35-16-17-35)41(52)49-25-21-34(22-26-49)48-23-7-8-24-48)33-15-20-37(46-27-33)50(28-30-9-3-1-4-10-30)29-31-11-5-2-6-12-31/h1-6,9-15,18-20,27,34-35H,7-8,16-17,21-26,28-29H2.
What are the key properties of [3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 720.84 g/mol, XLogP of 8.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-5-[6-(dibenzylamino)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 67132976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).