(2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide

C32H37F3N4O4 — CID 98099576

IUPAC(2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccc(OC)c2)C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C32H37F3N4O4/c1-42-24-16-14-22(15-17-24)29(31(41)36-23-9-3-4-10-23)38(19-21-8-7-11-25(18-21)43-2)28(40)20-39-27-13-6-5-12-26(27)30(37-39)32(33,34)35/h7-8,11,14-18,23,29H,3-6,9-10,12-13,19-20H2,1-2H3,(H,36,41)/t29-/m1/s1
InChIKeyUSTNKWFJVVQHPS-GDLZYMKVSA-N
MW598.67 g/mol
LogP5.63
Rot. Bonds10

About (2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide

(2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide (PubChem CID 98099576) has the molecular formula C32H37F3N4O4 and a molecular weight of 598.67 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide
PubChem CID98099576
Molecular FormulaC32H37F3N4O4
Molecular Weight598.67 g/mol
Exact Mass598.28
IUPAC Name(2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccc(OC)c2)C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C32H37F3N4O4/c1-42-24-16-14-22(15-17-24)29(31(41)36-23-9-3-4-10-23)38(19-21-8-7-11-25(18-21)43-2)28(40)20-39-27-13-6-5-12-26(27)30(37-39)32(33,34)35/h7-8,11,14-18,23,29H,3-6,9-10,12-13,19-20H2,1-2H3,(H,36,41)/t29-/m1/s1
InChIKeyUSTNKWFJVVQHPS-GDLZYMKVSA-N
XLogP5.63
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 98099562
N-cyclopentyl-2-[furan-2-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide
CID 3192671
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167208
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
N-cyclohexyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide
CID 3190175
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide
CID 3745052
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-phenylacetamide
CID 3202922
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809977
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide
CID 1142917
N-cyclohexyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613131

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide?
The IUPAC name of (2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide (CID 98099576) is (2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide is COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccc(OC)c2)C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide?
The InChIKey is USTNKWFJVVQHPS-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H37F3N4O4/c1-42-24-16-14-22(15-17-24)29(31(41)36-23-9-3-4-10-23)38(19-21-8-7-11-25(18-21)43-2)28(40)20-39-27-13-6-5-12-26(27)30(37-39)32(33,34)35/h7-8,11,14-18,23,29H,3-6,9-10,12-13,19-20H2,1-2H3,(H,36,41)/t29-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide?
(2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide has a molecular weight of 598.67 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]acetamide is sourced from PubChem (CID 98099576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).