N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide

C35H38F9N5O3 — CID 139793125

IUPACN-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(=O)N(Cc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCNCC1C1CCCCC1
InChIInChI=1S/C35H38F9N5O3/c1-20(50)49(18-21-13-25(33(36,37)38)31(35(42,43)44)26(14-21)34(39,40)41)32(52)28(15-23-16-46-27-10-6-5-9-24(23)27)47-30(51)19-48-12-11-45-17-29(48)22-7-3-2-4-8-22/h5-6,9-10,13-14,16,22,28-29,45-46H,2-4,7-8,11-12,15,17-19H2,1H3,(H,47,51)
InChIKeyVEDZUSMJCLQAJW-UHFFFAOYSA-N
MW747.70 g/mol
LogP6.68
Rot. Bonds9

About N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide

N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 139793125) has the molecular formula C35H38F9N5O3 and a molecular weight of 747.70 g/mol. Its IUPAC name is N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID139793125
Molecular FormulaC35H38F9N5O3
Molecular Weight747.70 g/mol
Exact Mass747.28
IUPAC NameN-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(=O)N(Cc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCNCC1C1CCCCC1
InChIInChI=1S/C35H38F9N5O3/c1-20(50)49(18-21-13-25(33(36,37)38)31(35(42,43)44)26(14-21)34(39,40)41)32(52)28(15-23-16-46-27-10-6-5-9-24(23)27)47-30(51)19-48-12-11-45-17-29(48)22-7-3-2-4-8-22/h5-6,9-10,13-14,16,22,28-29,45-46H,2-4,7-8,11-12,15,17-19H2,1H3,(H,47,51)
InChIKeyVEDZUSMJCLQAJW-UHFFFAOYSA-N
XLogP6.68
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.70
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 139793113
N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19074687
2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 19074526
2-[[2-(3-cyclohexyl-2,5-dioxopiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-methyl-N-[(3,4,5-triethylphenyl)methyl]propanamide
CID 19074632
3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
CID 19074829
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074790
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074601
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968
(2R)-1-acetyl-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 25391109
N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide
CID 67700783
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 162668810
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide (CID 139793125) is N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide is CC(=O)N(Cc1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCNCC1C1CCCCC1.
What is the InChIKey of N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is VEDZUSMJCLQAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F9N5O3/c1-20(50)49(18-21-13-25(33(36,37)38)31(35(42,43)44)26(14-21)34(39,40)41)32(52)28(15-23-16-46-27-10-6-5-9-24(23)27)47-30(51)19-48-12-11-45-17-29(48)22-7-3-2-4-8-22/h5-6,9-10,13-14,16,22,28-29,45-46H,2-4,7-8,11-12,15,17-19H2,1H3,(H,47,51).
What are the key properties of N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide?
N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 747.70 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 139793125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).