N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide

C27H27BrF2N6O3 — CID 123608492

IUPACN-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2CNCCC2(OCn2ccnn2)c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C27H27BrF2N6O3/c1-17(37)32-10-8-18-4-2-3-5-20(18)26-24(28)25(34-39-26)21-15-31-11-9-27(21,38-16-36-13-12-33-35-36)19-6-7-22(29)23(30)14-19/h2-7,12-14,21,31H,8-11,15-16H2,1H3,(H,32,37)/t21-,27?/m1/s1
InChIKeyHRYNJLQUMJSBSR-XJQHNOHDSA-N
MW601.45 g/mol
LogP4.30
Rot. Bonds9

About N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide

N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide (PubChem CID 123608492) has the molecular formula C27H27BrF2N6O3 and a molecular weight of 601.45 g/mol. Its IUPAC name is N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
PubChem CID123608492
Molecular FormulaC27H27BrF2N6O3
Molecular Weight601.45 g/mol
Exact Mass600.13
IUPAC NameN-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2CNCCC2(OCn2ccnn2)c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C27H27BrF2N6O3/c1-17(37)32-10-8-18-4-2-3-5-20(18)26-24(28)25(34-39-26)21-15-31-11-9-27(21,38-16-36-13-12-33-35-36)19-6-7-22(29)23(30)14-19/h2-7,12-14,21,31H,8-11,15-16H2,1H3,(H,32,37)/t21-,27?/m1/s1
InChIKeyHRYNJLQUMJSBSR-XJQHNOHDSA-N
XLogP4.30
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide (CID 123608492) is N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCCC2(OCn2ccnn2)c2ccc(F)c(F)c2)c1Br.
What is the InChIKey of N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
The InChIKey is HRYNJLQUMJSBSR-XJQHNOHDSA-N. The full InChI is InChI=1S/C27H27BrF2N6O3/c1-17(37)32-10-8-18-4-2-3-5-20(18)26-24(28)25(34-39-26)21-15-31-11-9-27(21,38-16-36-13-12-33-35-36)19-6-7-22(29)23(30)14-19/h2-7,12-14,21,31H,8-11,15-16H2,1H3,(H,32,37)/t21-,27?/m1/s1.
What are the key properties of N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide has a molecular weight of 601.45 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 123608492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).