2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C34H32F7N5O2 — CID 54515636

IUPAC2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](Cn2ccc3ccccc32)C1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C34H32F7N5O2/c35-27-5-7-28(8-6-27)43-12-14-44(15-13-43)31(47)22-42-11-16-46(29(20-42)21-45-10-9-23-3-1-2-4-30(23)45)32(48)24-17-25(33(36,37)38)19-26(18-24)34(39,40)41/h1-10,17-19,29H,11-16,20-22H2/t29-/m1/s1
InChIKeyYMFRJOXDEGEQFV-GDLZYMKVSA-N
MW675.65 g/mol
LogP5.99
Rot. Bonds6

About 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 54515636) has the molecular formula C34H32F7N5O2 and a molecular weight of 675.65 g/mol. Its IUPAC name is 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID54515636
Molecular FormulaC34H32F7N5O2
Molecular Weight675.65 g/mol
Exact Mass675.24
IUPAC Name2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](Cn2ccc3ccccc32)C1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C34H32F7N5O2/c35-27-5-7-28(8-6-27)43-12-14-44(15-13-43)31(47)22-42-11-16-46(29(20-42)21-45-10-9-23-3-1-2-4-30(23)45)32(48)24-17-25(33(36,37)38)19-26(18-24)34(39,40)41/h1-10,17-19,29H,11-16,20-22H2/t29-/m1/s1
InChIKeyYMFRJOXDEGEQFV-GDLZYMKVSA-N
XLogP5.99
TPSA52.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.65
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 9939865
Lly-507
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1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
(s)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(5-fluoropentyl)-1h-indole-3-carboxamide
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CID 72706059
3-Amidinobenzylindole carboxamide 2
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CID 71677776
4-[2,5-Bis(Fluoranyl)phenyl]-2-Fluoranyl-N-[(2r)-3-(1h-Indol-3-Yl)-1-Oxidanylidene-1-(Pyridin-4-Ylamino)propan-2-Yl]benzamide
CID 74331697
4-[4-[2,4-Bis(Fluoranyl)phenyl]piperazin-1-Yl]-2-Fluoranyl-N-[(2r)-3-(1h-Indol-3-Yl)-1-Oxidanylidene-1-(Pyridin-4-Ylamino)propan-2-Yl]benzamide
CID 76936779
(R)-N-(3-(1h-Indol-3-Yl)-1-Oxo-1-(Pyridin-4-Ylamino)propan-2-Yl)-4-(4-(3,4-Difluorophenyl)piperazin-1-Yl)-2-Fluorobenzamide
CID 76936801

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 54515636) is 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](Cn2ccc3ccccc32)C1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is YMFRJOXDEGEQFV-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H32F7N5O2/c35-27-5-7-28(8-6-27)43-12-14-44(15-13-43)31(47)22-42-11-16-46(29(20-42)21-45-10-9-23-3-1-2-4-30(23)45)32(48)24-17-25(33(36,37)38)19-26(18-24)34(39,40)41/h1-10,17-19,29H,11-16,20-22H2/t29-/m1/s1.
What are the key properties of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 675.65 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(indol-1-ylmethyl)piperazin-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 54515636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).