1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one

C49H46ClF9N6O4 — CID 158826609

IUPAC1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](Cc2c[nH]c3ccccc23)C1.CC(=O)CN1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C25H23F6N3O2.C24H23ClF3N3O2/c1-15(35)13-33-8-9-34(18(14-33)10-16-12-32-22-5-3-2-4-19(16)22)23(36)20-11-17(24(26,27)28)6-7-21(20)25(29,30)31;1-15(32)13-30-8-9-31(23(33)20-11-17(24(26,27)28)6-7-21(20)25)18(14-30)10-16-12-29-22-5-3-2-4-19(16)22/h2-7,11-12,18,32H,8-10,13-14H2,1H3;2-7,11-12,18,29H,8-10,13-14H2,1H3/t2*18-/m11/s1
InChIKeyIWNMHMBGABYIMN-BJRQBULFSA-N
MW989.38 g/mol
LogP9.96
Rot. Bonds10

About 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one

1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one (PubChem CID 158826609) has the molecular formula C49H46ClF9N6O4 and a molecular weight of 989.38 g/mol. Its IUPAC name is 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
PubChem CID158826609
Molecular FormulaC49H46ClF9N6O4
Molecular Weight989.38 g/mol
Exact Mass988.31
IUPAC Name1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](Cc2c[nH]c3ccccc23)C1.CC(=O)CN1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C25H23F6N3O2.C24H23ClF3N3O2/c1-15(35)13-33-8-9-34(18(14-33)10-16-12-32-22-5-3-2-4-19(16)22)23(36)20-11-17(24(26,27)28)6-7-21(20)25(29,30)31;1-15(32)13-30-8-9-31(23(33)20-11-17(24(26,27)28)6-7-21(20)25)18(14-30)10-16-12-29-22-5-3-2-4-19(16)22/h2-7,11-12,18,32H,8-10,13-14H2,1H3;2-7,11-12,18,29H,8-10,13-14H2,1H3/t2*18-/m11/s1
InChIKeyIWNMHMBGABYIMN-BJRQBULFSA-N
XLogP9.96
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.38
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one with MolForge

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Related Compounds

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4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
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N-[1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
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CID 44337324
N-[1-((S)-(S)-1-{1-[(S)-(S)-1-Carbamoyl-2-(1H-indol-3-yl)-ethylcarbamoyl]-4-guanidino-butylcarbamoyl}-2-phenyl-ethylcarbamoyl)-2-(4-chloro-phenyl)-ethyl]-2,3,4,5,6-pentafluoro-benzamide
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(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[[4-(3,5-difluorophenyl)-4-oxobutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 44394786

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one?
The IUPAC name of 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one (CID 158826609) is 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one?
The canonical SMILES for 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one is CC(=O)CN1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](Cc2c[nH]c3ccccc23)C1.CC(=O)CN1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)[C@H](Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one?
The InChIKey is IWNMHMBGABYIMN-BJRQBULFSA-N. The full InChI is InChI=1S/C25H23F6N3O2.C24H23ClF3N3O2/c1-15(35)13-33-8-9-34(18(14-33)10-16-12-32-22-5-3-2-4-19(16)22)23(36)20-11-17(24(26,27)28)6-7-21(20)25(29,30)31;1-15(32)13-30-8-9-31(23(33)20-11-17(24(26,27)28)6-7-21(20)25)18(14-30)10-16-12-29-22-5-3-2-4-19(16)22/h2-7,11-12,18,32H,8-10,13-14H2,1H3;2-7,11-12,18,29H,8-10,13-14H2,1H3/t2*18-/m11/s1.
What are the key properties of 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one?
1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one has a molecular weight of 989.38 g/mol, XLogP of 9.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[2,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one;1-[(3R)-4-[2-chloro-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one is sourced from PubChem (CID 158826609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).