1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one

C25H31F2N3O2 — CID 162586326

IUPAC1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one
SMILESCC(F)(F)c1ccc(N2CCC(Oc3ccc(C(=O)CC[C@@H]4CCNC4)nc3)CC2)cc1
InChIInChI=1S/C25H31F2N3O2/c1-25(26,27)19-3-5-20(6-4-19)30-14-11-21(12-15-30)32-22-7-8-23(29-17-22)24(31)9-2-18-10-13-28-16-18/h3-8,17-18,21,28H,2,9-16H2,1H3/t18-/m1/s1
InChIKeyDYPOITFYEBOJTB-GOSISDBHSA-N
MW443.54 g/mol
LogP4.81
Rot. Bonds8

About 1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one

1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one (PubChem CID 162586326) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one
PubChem CID162586326
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one
SMILESCC(F)(F)c1ccc(N2CCC(Oc3ccc(C(=O)CC[C@@H]4CCNC4)nc3)CC2)cc1
InChIInChI=1S/C25H31F2N3O2/c1-25(26,27)19-3-5-20(6-4-19)30-14-11-21(12-15-30)32-22-7-8-23(29-17-22)24(31)9-2-18-10-13-28-16-18/h3-8,17-18,21,28H,2,9-16H2,1H3/t18-/m1/s1
InChIKeyDYPOITFYEBOJTB-GOSISDBHSA-N
XLogP4.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 143807389
2-piperidin-4-yl-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-4-pyridinyl]ethanone
CID 58456861
1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-ol
CID 70845344
2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
CID 19602881
N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide
CID 123711132
4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58456838
1-(3-methoxypyrazin-2-yl)-3-pyrrolidin-3-ylpropan-1-one
CID 116605952
1-(1-ethylimidazol-2-yl)-3-pyrrolidin-3-ylpropan-1-one
CID 116606043
4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid
CID 155250318
N-cyclohexyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide
CID 66596089
5-(oxan-4-yloxy)pyridine-2-carboxylic acid
CID 66570796
1-(4-methyl-3-pyridinyl)-3-pyrrolidin-3-ylpropan-1-one
CID 116606120

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one?
The IUPAC name of 1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one (CID 162586326) is 1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one?
The canonical SMILES for 1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one is CC(F)(F)c1ccc(N2CCC(Oc3ccc(C(=O)CC[C@@H]4CCNC4)nc3)CC2)cc1.
What is the InChIKey of 1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one?
The InChIKey is DYPOITFYEBOJTB-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31F2N3O2/c1-25(26,27)19-3-5-20(6-4-19)30-14-11-21(12-15-30)32-22-7-8-23(29-17-22)24(31)9-2-18-10-13-28-16-18/h3-8,17-18,21,28H,2,9-16H2,1H3/t18-/m1/s1.
What are the key properties of 1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one?
1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one has a molecular weight of 443.54 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one is sourced from PubChem (CID 162586326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).