[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

C27H19F6N3O2 — CID 46847114

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ncco2)c1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C27H19F6N3O2/c28-26(29,30)20-10-19(11-21(13-20)27(31,32)33)22-4-3-16(12-23(22)24-35-7-9-38-24)25(37)36-8-5-18(15-36)17-2-1-6-34-14-17/h1-4,6-7,9-14,18H,5,8,15H2
InChIKeyROBFBYNSKNAGLP-UHFFFAOYSA-N
MW531.46 g/mol
LogP7.07
Rot. Bonds4

About [4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 46847114) has the molecular formula C27H19F6N3O2 and a molecular weight of 531.46 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID46847114
Molecular FormulaC27H19F6N3O2
Molecular Weight531.46 g/mol
Exact Mass531.14
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ncco2)c1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C27H19F6N3O2/c28-26(29,30)20-10-19(11-21(13-20)27(31,32)33)22-4-3-16(12-23(22)24-35-7-9-38-24)25(37)36-8-5-18(15-36)17-2-1-6-34-14-17/h1-4,6-7,9-14,18H,5,8,15H2
InChIKeyROBFBYNSKNAGLP-UHFFFAOYSA-N
XLogP7.07
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 46847114) is [4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is O=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ncco2)c1)N1CCC(c2cccnc2)C1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is ROBFBYNSKNAGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O2/c28-26(29,30)20-10-19(11-21(13-20)27(31,32)33)22-4-3-16(12-23(22)24-35-7-9-38-24)25(37)36-8-5-18(15-36)17-2-1-6-34-14-17/h1-4,6-7,9-14,18H,5,8,15H2.
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
[4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 531.46 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-oxazol-2-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 46847114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).