2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide

C22H22F2N6O2 — CID 156571437

IUPAC2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)nnn2-c1cnn(C)c1)c1ccccc1
InChIInChI=1S/C22H22F2N6O2/c1-14(26-21(31)22(2,23)24)20(15-7-5-4-6-8-15)32-17-9-10-19-18(11-17)27-28-30(19)16-12-25-29(3)13-16/h4-14,20H,1-3H3,(H,26,31)/t14-,20-/m0/s1
InChIKeyLROSDPMREOBZJM-XOBRGWDASA-N
MW440.45 g/mol
LogP3.43
Rot. Bonds7

About 2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide

2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide (PubChem CID 156571437) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide
PubChem CID156571437
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)nnn2-c1cnn(C)c1)c1ccccc1
InChIInChI=1S/C22H22F2N6O2/c1-14(26-21(31)22(2,23)24)20(15-7-5-4-6-8-15)32-17-9-10-19-18(11-17)27-28-30(19)16-12-25-29(3)13-16/h4-14,20H,1-3H3,(H,26,31)/t14-,20-/m0/s1
InChIKeyLROSDPMREOBZJM-XOBRGWDASA-N
XLogP3.43
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide (CID 156571437) is 2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)nnn2-c1cnn(C)c1)c1ccccc1.
What is the InChIKey of 2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide?
The InChIKey is LROSDPMREOBZJM-XOBRGWDASA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-14(26-21(31)22(2,23)24)20(15-7-5-4-6-8-15)32-17-9-10-19-18(11-17)27-28-30(19)16-12-25-29(3)13-16/h4-14,20H,1-3H3,(H,26,31)/t14-,20-/m0/s1.
What are the key properties of 2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide?
2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide has a molecular weight of 440.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1R,2S)-1-[1-(1-methylpyrazol-4-yl)benzotriazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 156571437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).