N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H31F6N5O3 — CID 87151038

IUPACN-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@@H]1CN(C2CCC(n3ccc(C(F)(F)F)n3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H31F6N5O3/c1-2-40-21-15-36(18-6-8-19(9-7-18)37-11-10-22(35-37)26(30,31)32)14-20(21)34-23(38)13-33-24(39)16-4-3-5-17(12-16)25(27,28)29/h3-5,10-12,18-21H,2,6-9,13-15H2,1H3,(H,33,39)(H,34,38)/t18?,19?,20-,21+/m0/s1
InChIKeyWCODQTKGWJNKHO-NSKBAKJYSA-N
MW575.55 g/mol
LogP4.04
Rot. Bonds8

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

N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 87151038) has the molecular formula C26H31F6N5O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID87151038
Molecular FormulaC26H31F6N5O3
Molecular Weight575.55 g/mol
Exact Mass575.23
IUPAC NameN-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@@H]1CN(C2CCC(n3ccc(C(F)(F)F)n3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H31F6N5O3/c1-2-40-21-15-36(18-6-8-19(9-7-18)37-11-10-22(35-37)26(30,31)32)14-20(21)34-23(38)13-33-24(39)16-4-3-5-17(12-16)25(27,28)29/h3-5,10-12,18-21H,2,6-9,13-15H2,1H3,(H,33,39)(H,34,38)/t18?,19?,20-,21+/m0/s1
InChIKeyWCODQTKGWJNKHO-NSKBAKJYSA-N
XLogP4.04
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-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
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US10844044, Example 286
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US10844044, Example 279
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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
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US10689345, Example 104
CID 146193561

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 87151038) is N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCO[C@@H]1CN(C2CCC(n3ccc(C(F)(F)F)n3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WCODQTKGWJNKHO-NSKBAKJYSA-N. The full InChI is InChI=1S/C26H31F6N5O3/c1-2-40-21-15-36(18-6-8-19(9-7-18)37-11-10-22(35-37)26(30,31)32)14-20(21)34-23(38)13-33-24(39)16-4-3-5-17(12-16)25(27,28)29/h3-5,10-12,18-21H,2,6-9,13-15H2,1H3,(H,33,39)(H,34,38)/t18?,19?,20-,21+/m0/s1.
What are the key properties of N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 575.55 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87151038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).