2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide

C27H29F2N3O4 — CID 143225596

IUPAC2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide
SMILESCC(=O)c1cc(OCc2cc(F)ccc2F)n(CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1
InChIInChI=1S/C27H29F2N3O4/c1-18(33)24-14-27(36-17-20-13-21(28)11-12-22(20)29)32(31-24)15-26(34)30-23-9-5-6-10-25(23)35-16-19-7-3-2-4-8-19/h2-4,7-8,11-14,23,25H,5-6,9-10,15-17H2,1H3,(H,30,34)/t23-,25-/m0/s1
InChIKeyLISPWKWQMSXBDV-ZCYQVOJMSA-N
MW497.54 g/mol
LogP4.59
Rot. Bonds10

About 2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide

2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide (PubChem CID 143225596) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide
PubChem CID143225596
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Name2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide
SMILESCC(=O)c1cc(OCc2cc(F)ccc2F)n(CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1
InChIInChI=1S/C27H29F2N3O4/c1-18(33)24-14-27(36-17-20-13-21(28)11-12-22(20)29)32(31-24)15-26(34)30-23-9-5-6-10-25(23)35-16-19-7-3-2-4-8-19/h2-4,7-8,11-14,23,25H,5-6,9-10,15-17H2,1H3,(H,30,34)/t23-,25-/m0/s1
InChIKeyLISPWKWQMSXBDV-ZCYQVOJMSA-N
XLogP4.59
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide?
The IUPAC name of 2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide (CID 143225596) is 2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide.
What is the SMILES notation for 2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide?
The canonical SMILES for 2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide is CC(=O)c1cc(OCc2cc(F)ccc2F)n(CC(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1.
What is the InChIKey of 2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide?
The InChIKey is LISPWKWQMSXBDV-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-18(33)24-14-27(36-17-20-13-21(28)11-12-22(20)29)32(31-24)15-26(34)30-23-9-5-6-10-25(23)35-16-19-7-3-2-4-8-19/h2-4,7-8,11-14,23,25H,5-6,9-10,15-17H2,1H3,(H,30,34)/t23-,25-/m0/s1.
What are the key properties of 2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide?
2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide has a molecular weight of 497.54 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-1-yl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]acetamide is sourced from PubChem (CID 143225596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).