1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one

C29H32Cl2F3N3O3 — CID 68946493

IUPAC1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one
SMILESO=C(c1ccc(-c2cc(Cl)c(CC3CN(N4CCCC4=O)CCC3O)c(Cl)c2)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H32Cl2F3N3O3/c30-24-15-20(18-3-5-19(6-4-18)28(40)35-11-7-22(8-12-35)29(32,33)34)16-25(31)23(24)14-21-17-36(13-9-26(21)38)37-10-1-2-27(37)39/h3-6,15-16,21-22,26,38H,1-2,7-14,17H2
InChIKeyBRXCHOPCRFTRRF-UHFFFAOYSA-N
MW598.49 g/mol
LogP5.84
Rot. Bonds5

About 1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one

1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one (PubChem CID 68946493) has the molecular formula C29H32Cl2F3N3O3 and a molecular weight of 598.49 g/mol. Its IUPAC name is 1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one
PubChem CID68946493
Molecular FormulaC29H32Cl2F3N3O3
Molecular Weight598.49 g/mol
Exact Mass597.18
IUPAC Name1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one
SMILESO=C(c1ccc(-c2cc(Cl)c(CC3CN(N4CCCC4=O)CCC3O)c(Cl)c2)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H32Cl2F3N3O3/c30-24-15-20(18-3-5-19(6-4-18)28(40)35-11-7-22(8-12-35)29(32,33)34)16-25(31)23(24)14-21-17-36(13-9-26(21)38)37-10-1-2-27(37)39/h3-6,15-16,21-22,26,38H,1-2,7-14,17H2
InChIKeyBRXCHOPCRFTRRF-UHFFFAOYSA-N
XLogP5.84
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one (CID 68946493) is 1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one is O=C(c1ccc(-c2cc(Cl)c(CC3CN(N4CCCC4=O)CCC3O)c(Cl)c2)cc1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one?
The InChIKey is BRXCHOPCRFTRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2F3N3O3/c30-24-15-20(18-3-5-19(6-4-18)28(40)35-11-7-22(8-12-35)29(32,33)34)16-25(31)23(24)14-21-17-36(13-9-26(21)38)37-10-1-2-27(37)39/h3-6,15-16,21-22,26,38H,1-2,7-14,17H2.
What are the key properties of 1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one?
1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one has a molecular weight of 598.49 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 68946493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).