N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide

C30H26F6N4O4S — CID 54452917

IUPACN-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3c[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C30H26F6N4O4S/c1-45(43,44)38-23-8-6-18(7-9-23)27(41)39-10-11-40(24(17-39)14-20-16-37-26-5-3-2-4-25(20)26)28(42)19-12-21(29(31,32)33)15-22(13-19)30(34,35)36/h2-9,12-13,15-16,24,37-38H,10-11,14,17H2,1H3/t24-/m1/s1
InChIKeyWWEMVMCSSYJQQH-XMMPIXPASA-N
MW652.62 g/mol
LogP5.79
Rot. Bonds6

About N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide

N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 54452917) has the molecular formula C30H26F6N4O4S and a molecular weight of 652.62 g/mol. Its IUPAC name is N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID54452917
Molecular FormulaC30H26F6N4O4S
Molecular Weight652.62 g/mol
Exact Mass652.16
IUPAC NameN-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3c[nH]c4ccccc34)C2)cc1
InChIInChI=1S/C30H26F6N4O4S/c1-45(43,44)38-23-8-6-18(7-9-23)27(41)39-10-11-40(24(17-39)14-20-16-37-26-5-3-2-4-25(20)26)28(42)19-12-21(29(31,32)33)15-22(13-19)30(34,35)36/h2-9,12-13,15-16,24,37-38H,10-11,14,17H2,1H3/t24-/m1/s1
InChIKeyWWEMVMCSSYJQQH-XMMPIXPASA-N
XLogP5.79
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.62
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
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
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile
CID 86751332
[3,5-bis(trifluoromethyl)phenyl]-[6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 85070946
3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
CID 87940298
[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
[(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 91014269
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 87940123
(E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 67596923

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide (CID 54452917) is N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3c[nH]c4ccccc34)C2)cc1.
What is the InChIKey of N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is WWEMVMCSSYJQQH-XMMPIXPASA-N. The full InChI is InChI=1S/C30H26F6N4O4S/c1-45(43,44)38-23-8-6-18(7-9-23)27(41)39-10-11-40(24(17-39)14-20-16-37-26-5-3-2-4-25(20)26)28(42)19-12-21(29(31,32)33)15-22(13-19)30(34,35)36/h2-9,12-13,15-16,24,37-38H,10-11,14,17H2,1H3/t24-/m1/s1.
What are the key properties of N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 652.62 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 54452917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).