(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide

C24H23F3N4O4 — CID 71204765

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23F3N4O4/c1-15-10-21(24(25,26)27)29-31(15)13-22(32)28-18(11-16-6-4-3-5-7-16)23(33)30(2)17-8-9-19-20(12-17)35-14-34-19/h3-10,12,18H,11,13-14H2,1-2H3,(H,28,32)/t18-/m0/s1
InChIKeyNVVSTABLUGLUDD-SFHVURJKSA-N
MW488.47 g/mol
LogP3.33
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide

(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide (PubChem CID 71204765) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide
PubChem CID71204765
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H23F3N4O4/c1-15-10-21(24(25,26)27)29-31(15)13-22(32)28-18(11-16-6-4-3-5-7-16)23(33)30(2)17-8-9-19-20(12-17)35-14-34-19/h3-10,12,18H,11,13-14H2,1-2H3,(H,28,32)/t18-/m0/s1
InChIKeyNVVSTABLUGLUDD-SFHVURJKSA-N
XLogP3.33
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide (CID 71204765) is (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide is Cc1cc(C(F)(F)F)nn1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is NVVSTABLUGLUDD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-15-10-21(24(25,26)27)29-31(15)13-22(32)28-18(11-16-6-4-3-5-7-16)23(33)30(2)17-8-9-19-20(12-17)35-14-34-19/h3-10,12,18H,11,13-14H2,1-2H3,(H,28,32)/t18-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 488.47 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 71204765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).