[(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone

C23H20FN5O2 — CID 126746495

IUPAC[(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1ccc(F)cc1-c1ncccn1)N1CCC[C@@H](Nc2nc3ccccc3o2)C1
InChIInChI=1S/C23H20FN5O2/c24-15-8-9-17(18(13-15)21-25-10-4-11-26-21)22(30)29-12-3-5-16(14-29)27-23-28-19-6-1-2-7-20(19)31-23/h1-2,4,6-11,13,16H,3,5,12,14H2,(H,27,28)/t16-/m1/s1
InChIKeyAPHIZWHHRHBSHC-MRXNPFEDSA-N
MW417.44 g/mol
LogP4.14
Rot. Bonds4

About [(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone

[(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 126746495) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is [(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID126746495
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name[(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1ccc(F)cc1-c1ncccn1)N1CCC[C@@H](Nc2nc3ccccc3o2)C1
InChIInChI=1S/C23H20FN5O2/c24-15-8-9-17(18(13-15)21-25-10-4-11-26-21)22(30)29-12-3-5-16(14-29)27-23-28-19-6-1-2-7-20(19)31-23/h1-2,4,6-11,13,16H,3,5,12,14H2,(H,27,28)/t16-/m1/s1
InChIKeyAPHIZWHHRHBSHC-MRXNPFEDSA-N
XLogP4.14
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 134503214
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118320194
[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]piperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
CID 134503162
(5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
CID 134503225
[(3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone
CID 154850271
4-(1,3-benzoxazol-2-ylamino)-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 23605340
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629265
[3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 68971812
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
CID 95729983
[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 134503433
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123412148

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 126746495) is [(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone is O=C(c1ccc(F)cc1-c1ncccn1)N1CCC[C@@H](Nc2nc3ccccc3o2)C1.
What is the InChIKey of [(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is APHIZWHHRHBSHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20FN5O2/c24-15-8-9-17(18(13-15)21-25-10-4-11-26-21)22(30)29-12-3-5-16(14-29)27-23-28-19-6-1-2-7-20(19)31-23/h1-2,4,6-11,13,16H,3,5,12,14H2,(H,27,28)/t16-/m1/s1.
What are the key properties of [(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 417.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 126746495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).