(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one

C30H31F6N5O3 — CID 18391355

IUPAC(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
SMILESCN1CCCN(C(=O)CN2C[C@@H](Cc3c[nH]c4ccccc34)N(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)CC1
InChIInChI=1S/C30H31F6N5O3/c1-38-7-4-8-39(10-9-38)26(42)17-40-16-23(13-20-15-37-25-6-3-2-5-24(20)25)41(18-27(40)43)28(44)19-11-21(29(31,32)33)14-22(12-19)30(34,35)36/h2-3,5-6,11-12,14-15,23,37H,4,7-10,13,16-18H2,1H3/t23-/m1/s1
InChIKeyYKHPMWRQMNWGEN-HSZRJFAPSA-N
MW623.60 g/mol
LogP4.27
Rot. Bonds5

About (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one

(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one (PubChem CID 18391355) has the molecular formula C30H31F6N5O3 and a molecular weight of 623.60 g/mol. Its IUPAC name is (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
PubChem CID18391355
Molecular FormulaC30H31F6N5O3
Molecular Weight623.60 g/mol
Exact Mass623.23
IUPAC Name(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
SMILESCN1CCCN(C(=O)CN2C[C@@H](Cc3c[nH]c4ccccc34)N(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)CC1
InChIInChI=1S/C30H31F6N5O3/c1-38-7-4-8-39(10-9-38)26(42)17-40-16-23(13-20-15-37-25-6-3-2-5-24(20)25)41(18-27(40)43)28(44)19-11-21(29(31,32)33)14-22(12-19)30(34,35)36/h2-3,5-6,11-12,14-15,23,37H,4,7-10,13,16-18H2,1H3/t23-/m1/s1
InChIKeyYKHPMWRQMNWGEN-HSZRJFAPSA-N
XLogP4.27
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride
CID 18391354
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone
CID 54553412
1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
CID 86594235
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 74004477
4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one
CID 21041077
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile
CID 86751332
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
CID 87940298
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 54452917
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone
CID 87941601
[3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 87667647

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one?
The IUPAC name of (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one (CID 18391355) is (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one?
The canonical SMILES for (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one is CN1CCCN(C(=O)CN2C[C@@H](Cc3c[nH]c4ccccc34)N(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)CC1.
What is the InChIKey of (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one?
The InChIKey is YKHPMWRQMNWGEN-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H31F6N5O3/c1-38-7-4-8-39(10-9-38)26(42)17-40-16-23(13-20-15-37-25-6-3-2-5-24(20)25)41(18-27(40)43)28(44)19-11-21(29(31,32)33)14-22(12-19)30(34,35)36/h2-3,5-6,11-12,14-15,23,37H,4,7-10,13,16-18H2,1H3/t23-/m1/s1.
What are the key properties of (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one?
(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one has a molecular weight of 623.60 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 18391355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).