2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide

C27H29F3N4O3S — CID 98420373

IUPAC2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESC[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C27H29F3N4O3S/c1-16(21-13-17-6-7-18(21)12-17)34-24(14-36-23-5-3-2-4-22(23)28)32-33-27(34)38-15-25(35)31-19-8-10-20(11-9-19)37-26(29)30/h2-5,8-11,16-18,21,26H,6-7,12-15H2,1H3,(H,31,35)/t16-,17-,18-,21-/m1/s1
InChIKeyNHAFUVVNSBRSBE-NEYJZJCJSA-N
MW546.62 g/mol
LogP6.33
Rot. Bonds11

About 2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide

2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide (PubChem CID 98420373) has the molecular formula C27H29F3N4O3S and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
PubChem CID98420373
Molecular FormulaC27H29F3N4O3S
Molecular Weight546.62 g/mol
Exact Mass546.19
IUPAC Name2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESC[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C27H29F3N4O3S/c1-16(21-13-17-6-7-18(21)12-17)34-24(14-36-23-5-3-2-4-22(23)28)32-33-27(34)38-15-25(35)31-19-8-10-20(11-9-19)37-26(29)30/h2-5,8-11,16-18,21,26H,6-7,12-15H2,1H3,(H,31,35)/t16-,17-,18-,21-/m1/s1
InChIKeyNHAFUVVNSBRSBE-NEYJZJCJSA-N
XLogP6.33
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 129375841
2-[[4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 129375874
2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 129375858
2-[[4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 98290529
N-[4-(difluoromethoxy)phenyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41056661
2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
CID 60583337
N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 129375909
N,N-dibenzyl-2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98420321
(1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 129376732
methyl 2-[[2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 129375845
2-[[4-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 7041916
2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 98420316

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide (CID 98420373) is 2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide is C[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The InChIKey is NHAFUVVNSBRSBE-NEYJZJCJSA-N. The full InChI is InChI=1S/C27H29F3N4O3S/c1-16(21-13-17-6-7-18(21)12-17)34-24(14-36-23-5-3-2-4-22(23)28)32-33-27(34)38-15-25(35)31-19-8-10-20(11-9-19)37-26(29)30/h2-5,8-11,16-18,21,26H,6-7,12-15H2,1H3,(H,31,35)/t16-,17-,18-,21-/m1/s1.
What are the key properties of 2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide has a molecular weight of 546.62 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 98420373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).