N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H36F3N5O3 — CID 66787669

IUPACN-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCO[C@@H]1CN(C2CCC(n3ccc(C)n3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H36F3N5O3/c1-3-13-38-24-17-34(21-7-9-22(10-8-21)35-12-11-18(2)33-35)16-23(24)32-25(36)15-31-26(37)19-5-4-6-20(14-19)27(28,29)30/h4-6,11-12,14,21-24H,3,7-10,13,15-17H2,1-2H3,(H,31,37)(H,32,36)/t21?,22?,23-,24+/m0/s1
InChIKeyIADJPKLIWPCQLT-STTLMXHVSA-N
MW535.61 g/mol
LogP3.72
Rot. Bonds9

About N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787669) has the molecular formula C27H36F3N5O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID66787669
Molecular FormulaC27H36F3N5O3
Molecular Weight535.61 g/mol
Exact Mass535.28
IUPAC NameN-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCO[C@@H]1CN(C2CCC(n3ccc(C)n3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H36F3N5O3/c1-3-13-38-24-17-34(21-7-9-22(10-8-21)35-12-11-18(2)33-35)16-23(24)32-25(36)15-31-26(37)19-5-4-6-20(14-19)27(28,29)30/h4-6,11-12,14,21-24H,3,7-10,13,15-17H2,1-2H3,(H,31,37)(H,32,36)/t21?,22?,23-,24+/m0/s1
InChIKeyIADJPKLIWPCQLT-STTLMXHVSA-N
XLogP3.72
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

(2s,4s)-N-Methyl-4-[[(2s,3r)-3-[(2-Methylpropan-2-Yl)oxy]-2-[[4-(Pyrazol-1-Ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(Phenylcarbonyl)pyrrolidine-2-Carboxamide
CID 122391196
US10844044, Example 295
CID 146455714
US10844044, Example 293
CID 146455766
US10844044, Example 276
CID 146455896
US10844044, Example 286
CID 146456033
US10844044, Example 361
CID 146456086
US10844044, Example 279
CID 146456136
US10844044, Example 278
CID 146456151
US10844044, Example 275
CID 146456160
N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 5998992
N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
CID 45272742
US10689345, Example 104
CID 146193561

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787669) is N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCO[C@@H]1CN(C2CCC(n3ccc(C)n3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IADJPKLIWPCQLT-STTLMXHVSA-N. The full InChI is InChI=1S/C27H36F3N5O3/c1-3-13-38-24-17-34(21-7-9-22(10-8-21)35-12-11-18(2)33-35)16-23(24)32-25(36)15-31-26(37)19-5-4-6-20(14-19)27(28,29)30/h4-6,11-12,14,21-24H,3,7-10,13,15-17H2,1-2H3,(H,31,37)(H,32,36)/t21?,22?,23-,24+/m0/s1.
What are the key properties of N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 535.61 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).