4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C25H27FN4O3 — CID 67376375

IUPAC4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5(C)CC5)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C25H27FN4O3/c1-25(10-11-25)23(31)29-12-9-16(15-29)13-22-27-28-24(32)30(22)21-8-5-18(14-20(21)26)17-3-6-19(33-2)7-4-17/h3-8,14,16H,9-13,15H2,1-2H3,(H,28,32)/t16-/m0/s1
InChIKeyYVJBECAAUITQBF-INIZCTEOSA-N
MW450.51 g/mol
LogP3.57
Rot. Bonds6

About 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 67376375) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID67376375
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5(C)CC5)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C25H27FN4O3/c1-25(10-11-25)23(31)29-12-9-16(15-29)13-22-27-28-24(32)30(22)21-8-5-18(14-20(21)26)17-3-6-19(33-2)7-4-17/h3-8,14,16H,9-13,15H2,1-2H3,(H,28,32)/t16-/m0/s1
InChIKeyYVJBECAAUITQBF-INIZCTEOSA-N
XLogP3.57
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 67376375) is 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is COc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C5(C)CC5)C4)n[nH]c3=O)c(F)c2)cc1.
What is the InChIKey of 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YVJBECAAUITQBF-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-25(10-11-25)23(31)29-12-9-16(15-29)13-22-27-28-24(32)30(22)21-8-5-18(14-20(21)26)17-3-6-19(33-2)7-4-17/h3-8,14,16H,9-13,15H2,1-2H3,(H,28,32)/t16-/m0/s1.
What are the key properties of 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 450.51 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-3-[[(3S)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67376375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).