1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone

C32H39F6N3O2 — CID 57052025

IUPAC1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(CCCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(C)c3)C2)CC1
InChIInChI=1S/C32H39F6N3O2/c1-21-5-6-24(15-22(21)2)16-29-20-40(10-4-9-39-11-7-25(8-12-39)23(3)42)13-14-41(29)30(43)26-17-27(31(33,34)35)19-28(18-26)32(36,37)38/h5-6,15,17-19,25,29H,4,7-14,16,20H2,1-3H3/t29-/m1/s1
InChIKeyKCVKFWXEAQCXPS-GDLZYMKVSA-N
MW611.67 g/mol
LogP6.40
Rot. Bonds8

About 1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone

1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone (PubChem CID 57052025) has the molecular formula C32H39F6N3O2 and a molecular weight of 611.67 g/mol. Its IUPAC name is 1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone
PubChem CID57052025
Molecular FormulaC32H39F6N3O2
Molecular Weight611.67 g/mol
Exact Mass611.29
IUPAC Name1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(CCCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(C)c3)C2)CC1
InChIInChI=1S/C32H39F6N3O2/c1-21-5-6-24(15-22(21)2)16-29-20-40(10-4-9-39-11-7-25(8-12-39)23(3)42)13-14-41(29)30(43)26-17-27(31(33,34)35)19-28(18-26)32(36,37)38/h5-6,15,17-19,25,29H,4,7-14,16,20H2,1-3H3/t29-/m1/s1
InChIKeyKCVKFWXEAQCXPS-GDLZYMKVSA-N
XLogP6.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone (CID 57052025) is 1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone is CC(=O)C1CCN(CCCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(C)c3)C2)CC1.
What is the InChIKey of 1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone?
The InChIKey is KCVKFWXEAQCXPS-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H39F6N3O2/c1-21-5-6-24(15-22(21)2)16-29-20-40(10-4-9-39-11-7-25(8-12-39)23(3)42)13-14-41(29)30(43)26-17-27(31(33,34)35)19-28(18-26)32(36,37)38/h5-6,15,17-19,25,29H,4,7-14,16,20H2,1-3H3/t29-/m1/s1.
What are the key properties of 1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone?
1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone has a molecular weight of 611.67 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 57052025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).