[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone

C25H23F2N5O2 — CID 118320262

IUPAC[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(F)ccc(F)c2-c2ncccn2)[C@@H]1CNc1nc2ccccc2o1
InChIInChI=1S/C25H23F2N5O2/c1-15-6-4-13-32(19(15)14-30-25-31-18-7-2-3-8-20(18)34-25)24(33)22-17(27)10-9-16(26)21(22)23-28-11-5-12-29-23/h2-3,5,7-12,15,19H,4,6,13-14H2,1H3,(H,30,31)/t15-,19-/m1/s1
InChIKeyONJXVCJBBQFAOL-DNVCBOLYSA-N
MW463.49 g/mol
LogP4.92
Rot. Bonds5

About [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone

[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118320262) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118320262
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(F)ccc(F)c2-c2ncccn2)[C@@H]1CNc1nc2ccccc2o1
InChIInChI=1S/C25H23F2N5O2/c1-15-6-4-13-32(19(15)14-30-25-31-18-7-2-3-8-20(18)34-25)24(33)22-17(27)10-9-16(26)21(22)23-28-11-5-12-29-23/h2-3,5,7-12,15,19H,4,6,13-14H2,1H3,(H,30,31)/t15-,19-/m1/s1
InChIKeyONJXVCJBBQFAOL-DNVCBOLYSA-N
XLogP4.92
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118320104
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123353388
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118320123
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118320191
[(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
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone
CID 123970583
[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone
CID 123534732
(3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
CID 123725276
[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 118320054
[(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
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118320221
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3,6-difluoro-2-(triazol-2-yl)phenyl]methanone
CID 118319980

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone (CID 118320262) is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone is C[C@@H]1CCCN(C(=O)c2c(F)ccc(F)c2-c2ncccn2)[C@@H]1CNc1nc2ccccc2o1.
What is the InChIKey of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is ONJXVCJBBQFAOL-DNVCBOLYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-15-6-4-13-32(19(15)14-30-25-31-18-7-2-3-8-20(18)34-25)24(33)22-17(27)10-9-16(26)21(22)23-28-11-5-12-29-23/h2-3,5,7-12,15,19H,4,6,13-14H2,1H3,(H,30,31)/t15-,19-/m1/s1.
What are the key properties of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone?
[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 463.49 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118320262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).