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

C27H29F3N6O2 — CID 25152895

IUPAC[3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1c(-c2cncnc2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C27H29F3N6O2/c28-27(29,30)38-22-7-3-18(4-8-22)25-33-23(19-15-31-17-32-16-19)24(36(25)21-5-6-21)26(37)35-13-9-20(10-14-35)34-11-1-2-12-34/h3-4,7-8,15-17,20-21H,1-2,5-6,9-14H2
InChIKeyMSQLYUZUXSAOAX-UHFFFAOYSA-N
MW526.56 g/mol
LogP4.94
Rot. Bonds6

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

[3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 25152895) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is [3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID25152895
Molecular FormulaC27H29F3N6O2
Molecular Weight526.56 g/mol
Exact Mass526.23
IUPAC Name[3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1c(-c2cncnc2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C27H29F3N6O2/c28-27(29,30)38-22-7-3-18(4-8-22)25-33-23(19-15-31-17-32-16-19)24(36(25)21-5-6-21)26(37)35-13-9-20(10-14-35)34-11-1-2-12-34/h3-4,7-8,15-17,20-21H,1-2,5-6,9-14H2
InChIKeyMSQLYUZUXSAOAX-UHFFFAOYSA-N
XLogP4.94
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 25152895) is [3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1c(-c2cncnc2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is MSQLYUZUXSAOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c28-27(29,30)38-22-7-3-18(4-8-22)25-33-23(19-15-31-17-32-16-19)24(36(25)21-5-6-21)26(37)35-13-9-20(10-14-35)34-11-1-2-12-34/h3-4,7-8,15-17,20-21H,1-2,5-6,9-14H2.
What are the key properties of [3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 526.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 25152895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).