1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C27H26F7N3O2 — CID 11444326

IUPAC1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2CC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)n1
InChIInChI=1S/C27H26F7N3O2/c1-16-7-9-37(35-16)10-8-25(38)36-14-23(18-3-5-22(28)6-4-18)24(15-36)39-17(2)19-11-20(26(29,30)31)13-21(12-19)27(32,33)34/h3-7,9,11-13,17,23-24H,8,10,14-15H2,1-2H3
InChIKeyACHOPQFRAFDCJV-UHFFFAOYSA-N
MW557.51 g/mol
LogP6.53
Rot. Bonds7

About 1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 11444326) has the molecular formula C27H26F7N3O2 and a molecular weight of 557.51 g/mol. Its IUPAC name is 1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID11444326
Molecular FormulaC27H26F7N3O2
Molecular Weight557.51 g/mol
Exact Mass557.19
IUPAC Name1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2CC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)n1
InChIInChI=1S/C27H26F7N3O2/c1-16-7-9-37(35-16)10-8-25(38)36-14-23(18-3-5-22(28)6-4-18)24(15-36)39-17(2)19-11-20(26(29,30)31)13-21(12-19)27(32,33)34/h3-7,9,11-13,17,23-24H,8,10,14-15H2,1-2H3
InChIKeyACHOPQFRAFDCJV-UHFFFAOYSA-N
XLogP6.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 11444326) is 1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is Cc1ccn(CCC(=O)N2CC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)n1.
What is the InChIKey of 1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is ACHOPQFRAFDCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7N3O2/c1-16-7-9-37(35-16)10-8-25(38)36-14-23(18-3-5-22(28)6-4-18)24(15-36)39-17(2)19-11-20(26(29,30)31)13-21(12-19)27(32,33)34/h3-7,9,11-13,17,23-24H,8,10,14-15H2,1-2H3.
What are the key properties of 1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 557.51 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 11444326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).