[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone

C27H25ClF2N4O3 — CID 70227756

IUPAC[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone
SMILESCC1N=C(c2ccc(C(=O)N3CC[C@H](COc4ccc(Cl)cn4)[C@@H](c4ccc(F)c(F)c4)C3)cc2)ON1
InChIInChI=1S/C27H25ClF2N4O3/c1-16-32-26(37-33-16)17-2-4-18(5-3-17)27(35)34-11-10-20(15-36-25-9-7-21(28)13-31-25)22(14-34)19-6-8-23(29)24(30)12-19/h2-9,12-13,16,20,22,33H,10-11,14-15H2,1H3/t16?,20-,22-/m1/s1
InChIKeyMYCPJDHHBAGLOE-NMPNHXORSA-N
MW526.97 g/mol
LogP4.97
Rot. Bonds6

About [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone

[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone (PubChem CID 70227756) has the molecular formula C27H25ClF2N4O3 and a molecular weight of 526.97 g/mol. Its IUPAC name is [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone
PubChem CID70227756
Molecular FormulaC27H25ClF2N4O3
Molecular Weight526.97 g/mol
Exact Mass526.16
IUPAC Name[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone
SMILESCC1N=C(c2ccc(C(=O)N3CC[C@H](COc4ccc(Cl)cn4)[C@@H](c4ccc(F)c(F)c4)C3)cc2)ON1
InChIInChI=1S/C27H25ClF2N4O3/c1-16-32-26(37-33-16)17-2-4-18(5-3-17)27(35)34-11-10-20(15-36-25-9-7-21(28)13-31-25)22(14-34)19-6-8-23(29)24(30)12-19/h2-9,12-13,16,20,22,33H,10-11,14-15H2,1H3/t16?,20-,22-/m1/s1
InChIKeyMYCPJDHHBAGLOE-NMPNHXORSA-N
XLogP4.97
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59438178
5-chloro-2-[[3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methoxy]pyridine
CID 90870666
[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59438136
[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327519
[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone
CID 59438187
3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 87499459
4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 67131449
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
[(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 68727342
(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70271177
[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone
CID 67131491
(6-amino-3-pyridinyl)-[(4R)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]methanone
CID 143759060

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The IUPAC name of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone (CID 70227756) is [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone is CC1N=C(c2ccc(C(=O)N3CC[C@H](COc4ccc(Cl)cn4)[C@@H](c4ccc(F)c(F)c4)C3)cc2)ON1.
What is the InChIKey of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The InChIKey is MYCPJDHHBAGLOE-NMPNHXORSA-N. The full InChI is InChI=1S/C27H25ClF2N4O3/c1-16-32-26(37-33-16)17-2-4-18(5-3-17)27(35)34-11-10-20(15-36-25-9-7-21(28)13-31-25)22(14-34)19-6-8-23(29)24(30)12-19/h2-9,12-13,16,20,22,33H,10-11,14-15H2,1H3/t16?,20-,22-/m1/s1.
What are the key properties of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone?
[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone has a molecular weight of 526.97 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-[4-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 70227756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).