1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole

C21H22F2N4O — CID 164635383

IUPAC1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole
SMILESFc1ccc(CN2CC[C@H](n3cc(COCc4ccccc4)nn3)C2)c(F)c1
InChIInChI=1S/C21H22F2N4O/c22-18-7-6-17(21(23)10-18)11-26-9-8-20(13-26)27-12-19(24-25-27)15-28-14-16-4-2-1-3-5-16/h1-7,10,12,20H,8-9,11,13-15H2/t20-/m0/s1
InChIKeyQESKPLWQZWGURL-FQEVSTJZSA-N
MW384.43 g/mol
LogP3.72
Rot. Bonds7

About 1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole

1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole (PubChem CID 164635383) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole.

Molecular Properties

Compound Name1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole
PubChem CID164635383
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole
SMILESFc1ccc(CN2CC[C@H](n3cc(COCc4ccccc4)nn3)C2)c(F)c1
InChIInChI=1S/C21H22F2N4O/c22-18-7-6-17(21(23)10-18)11-26-9-8-20(13-26)27-12-19(24-25-27)15-28-14-16-4-2-1-3-5-16/h1-7,10,12,20H,8-9,11,13-15H2/t20-/m0/s1
InChIKeyQESKPLWQZWGURL-FQEVSTJZSA-N
XLogP3.72
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole?
The IUPAC name of 1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole (CID 164635383) is 1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole.
What is the SMILES notation for 1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole?
The canonical SMILES for 1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole is Fc1ccc(CN2CC[C@H](n3cc(COCc4ccccc4)nn3)C2)c(F)c1.
What is the InChIKey of 1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole?
The InChIKey is QESKPLWQZWGURL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22F2N4O/c22-18-7-6-17(21(23)10-18)11-26-9-8-20(13-26)27-12-19(24-25-27)15-28-14-16-4-2-1-3-5-16/h1-7,10,12,20H,8-9,11,13-15H2/t20-/m0/s1.
What are the key properties of 1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole?
1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole has a molecular weight of 384.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-(phenylmethoxymethyl)triazole is sourced from PubChem (CID 164635383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).