[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C28H38FN3O2 — CID 90017314

IUPAC[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(F)CN1CCC(CNc2ccc(-c3ccc(C(=O)N4CCCC4CO)cc3)cc2)CC1
InChIInChI=1S/C28H38FN3O2/c1-28(2,29)20-31-16-13-21(14-17-31)18-30-25-11-9-23(10-12-25)22-5-7-24(8-6-22)27(34)32-15-3-4-26(32)19-33/h5-12,21,26,30,33H,3-4,13-20H2,1-2H3
InChIKeyRNUDANIIAKRVMC-UHFFFAOYSA-N
MW467.63 g/mol
LogP4.82
Rot. Bonds8

About [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 90017314) has the molecular formula C28H38FN3O2 and a molecular weight of 467.63 g/mol. Its IUPAC name is [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID90017314
Molecular FormulaC28H38FN3O2
Molecular Weight467.63 g/mol
Exact Mass467.29
IUPAC Name[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(F)CN1CCC(CNc2ccc(-c3ccc(C(=O)N4CCCC4CO)cc3)cc2)CC1
InChIInChI=1S/C28H38FN3O2/c1-28(2,29)20-31-16-13-21(14-17-31)18-30-25-11-9-23(10-12-25)22-5-7-24(8-6-22)27(34)32-15-3-4-26(32)19-33/h5-12,21,26,30,33H,3-4,13-20H2,1-2H3
InChIKeyRNUDANIIAKRVMC-UHFFFAOYSA-N
XLogP4.82
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67371292
methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate
CID 118147856
(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide
CID 118147872
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
(2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147990
[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017676
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone
CID 123473822
[4-[4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 146229020
N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline
CID 146228787
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone
CID 118762871
[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90019084

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 90017314) is [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(C)(F)CN1CCC(CNc2ccc(-c3ccc(C(=O)N4CCCC4CO)cc3)cc2)CC1.
What is the InChIKey of [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RNUDANIIAKRVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O2/c1-28(2,29)20-31-16-13-21(14-17-31)18-30-25-11-9-23(10-12-25)22-5-7-24(8-6-22)27(34)32-15-3-4-26(32)19-33/h5-12,21,26,30,33H,3-4,13-20H2,1-2H3.
What are the key properties of [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 467.63 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90017314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).