4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide

C21H27F6N3O — CID 87585240

IUPAC4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CCN2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H27F6N3O/c22-20(23,24)16-11-17(21(25,26)27)13-18(12-16)30-9-7-29(8-10-30)6-5-14-1-3-15(4-2-14)19(28)31/h11-15H,1-10H2,(H2,28,31)
InChIKeyDZCMAZKCFGFTQO-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.53
Rot. Bonds5

About 4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide

4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 87585240) has the molecular formula C21H27F6N3O and a molecular weight of 451.46 g/mol. Its IUPAC name is 4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
PubChem CID87585240
Molecular FormulaC21H27F6N3O
Molecular Weight451.46 g/mol
Exact Mass451.21
IUPAC Name4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CCN2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H27F6N3O/c22-20(23,24)16-11-17(21(25,26)27)13-18(12-16)30-9-7-29(8-10-30)6-5-14-1-3-15(4-2-14)19(28)31/h11-15H,1-10H2,(H2,28,31)
InChIKeyDZCMAZKCFGFTQO-UHFFFAOYSA-N
XLogP4.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide (CID 87585240) is 4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide is NC(=O)C1CCC(CCN2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is DZCMAZKCFGFTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F6N3O/c22-20(23,24)16-11-17(21(25,26)27)13-18(12-16)30-9-7-29(8-10-30)6-5-14-1-3-15(4-2-14)19(28)31/h11-15H,1-10H2,(H2,28,31).
What are the key properties of 4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide?
4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87585240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).