[(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C25H26FN5O2 — CID 147207928

IUPAC[(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2nc3cc(F)ccc3o2)c1
InChIInChI=1S/C25H26FN5O2/c1-16-5-7-22(31-27-11-12-28-31)19(14-16)25(32)30-13-3-4-17(2)21(30)8-10-24-29-20-15-18(26)6-9-23(20)33-24/h5-7,9,11-12,14-15,17,21H,3-4,8,10,13H2,1-2H3/t17-,21-/m1/s1
InChIKeyCEQDSRUHPCANMS-DYESRHJHSA-N
MW447.51 g/mol
LogP4.73
Rot. Bonds5

About [(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 147207928) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is [(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID147207928
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name[(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2nc3cc(F)ccc3o2)c1
InChIInChI=1S/C25H26FN5O2/c1-16-5-7-22(31-27-11-12-28-31)19(14-16)25(32)30-13-3-4-17(2)21(30)8-10-24-29-20-15-18(26)6-9-23(20)33-24/h5-7,9,11-12,14-15,17,21H,3-4,8,10,13H2,1-2H3/t17-,21-/m1/s1
InChIKeyCEQDSRUHPCANMS-DYESRHJHSA-N
XLogP4.73
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 158295451
[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123168405
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-3-yl)phenyl]methanone
CID 159322552
[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123412148
[(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 149223940
[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,3S)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147393039
[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025533
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025952
[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-fluoro-4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123445656
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118319994

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 147207928) is [(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2nc3cc(F)ccc3o2)c1.
What is the InChIKey of [(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is CEQDSRUHPCANMS-DYESRHJHSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-16-5-7-22(31-27-11-12-28-31)19(14-16)25(32)30-13-3-4-17(2)21(30)8-10-24-29-20-15-18(26)6-9-23(20)33-24/h5-7,9,11-12,14-15,17,21H,3-4,8,10,13H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of [(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 447.51 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 147207928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).