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

C28H22ClF6N3O2S — CID 139822816

IUPAC2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)c1ccc(Cl)s1
InChIInChI=1S/C28H22ClF6N3O2S/c29-25-6-5-24(41-25)23(39)15-37-7-8-38(20(14-37)11-17-13-36-22-4-2-1-3-21(17)22)26(40)16-9-18(27(30,31)32)12-19(10-16)28(33,34)35/h1-6,9-10,12-13,20,36H,7-8,11,14-15H2/t20-/m1/s1
InChIKeyNVFGKJUHWQSSLR-HXUWFJFHSA-N
MW614.01 g/mol
LogP7.17
Rot. Bonds6

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

2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 139822816) has the molecular formula C28H22ClF6N3O2S and a molecular weight of 614.01 g/mol. Its IUPAC name is 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone
PubChem CID139822816
Molecular FormulaC28H22ClF6N3O2S
Molecular Weight614.01 g/mol
Exact Mass613.10
IUPAC Name2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)c1ccc(Cl)s1
InChIInChI=1S/C28H22ClF6N3O2S/c29-25-6-5-24(41-25)23(39)15-37-7-8-38(20(14-37)11-17-13-36-22-4-2-1-3-21(17)22)26(40)16-9-18(27(30,31)32)12-19(10-16)28(33,34)35/h1-6,9-10,12-13,20,36H,7-8,11,14-15H2/t20-/m1/s1
InChIKeyNVFGKJUHWQSSLR-HXUWFJFHSA-N
XLogP7.17
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.01
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone (CID 139822816) is 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone is O=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)c1ccc(Cl)s1.
What is the InChIKey of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is NVFGKJUHWQSSLR-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H22ClF6N3O2S/c29-25-6-5-24(41-25)23(39)15-37-7-8-38(20(14-37)11-17-13-36-22-4-2-1-3-21(17)22)26(40)16-9-18(27(30,31)32)12-19(10-16)28(33,34)35/h1-6,9-10,12-13,20,36H,7-8,11,14-15H2/t20-/m1/s1.
What are the key properties of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone?
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 614.01 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 139822816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).