[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone

C25H22ClF2N5O2 — CID 123353388

IUPAC[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CCCN(C(=O)c2c(F)ccc(F)c2-c2ncccn2)C1CNc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C25H22ClF2N5O2/c1-14-4-2-11-33(19(14)13-31-25-32-18-8-5-15(26)12-20(18)35-25)24(34)22-17(28)7-6-16(27)21(22)23-29-9-3-10-30-23/h3,5-10,12,14,19H,2,4,11,13H2,1H3,(H,31,32)
InChIKeyVJWBCIDWKDHJEY-UHFFFAOYSA-N
MW497.93 g/mol
LogP5.57
Rot. Bonds5

About [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone

[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 123353388) has the molecular formula C25H22ClF2N5O2 and a molecular weight of 497.93 g/mol. Its IUPAC name is [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID123353388
Molecular FormulaC25H22ClF2N5O2
Molecular Weight497.93 g/mol
Exact Mass497.14
IUPAC Name[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CCCN(C(=O)c2c(F)ccc(F)c2-c2ncccn2)C1CNc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C25H22ClF2N5O2/c1-14-4-2-11-33(19(14)13-31-25-32-18-8-5-15(26)12-20(18)35-25)24(34)22-17(28)7-6-16(27)21(22)23-29-9-3-10-30-23/h3,5-10,12,14,19H,2,4,11,13H2,1H3,(H,31,32)
InChIKeyVJWBCIDWKDHJEY-UHFFFAOYSA-N
XLogP5.57
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.93
LogP ≤ 55.57
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]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118320262
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone
CID 123970583
[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118320104
[(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-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118320123
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 123644808
[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
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118320169
[(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-[[(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-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[3,6-difluoro-2-(triazol-2-yl)phenyl]methanone
CID 118319980
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118320168

Frequently Asked Questions

What is the IUPAC name of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone (CID 123353388) is [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone is CC1CCCN(C(=O)c2c(F)ccc(F)c2-c2ncccn2)C1CNc1nc2ccc(Cl)cc2o1.
What is the InChIKey of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is VJWBCIDWKDHJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O2/c1-14-4-2-11-33(19(14)13-31-25-32-18-8-5-15(26)12-20(18)35-25)24(34)22-17(28)7-6-16(27)21(22)23-29-9-3-10-30-23/h3,5-10,12,14,19H,2,4,11,13H2,1H3,(H,31,32).
What are the key properties of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone?
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 497.93 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3,6-difluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123353388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).