2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide

C30H37F6N3O — CID 10210026

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide
SMILESCC(C(=O)NC1(c2ccccc2)CCC(N2CCN(C(C)C)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H37F6N3O/c1-20(2)38-13-15-39(16-14-38)26-9-11-28(12-10-26,23-7-5-4-6-8-23)37-27(40)21(3)22-17-24(29(31,32)33)19-25(18-22)30(34,35)36/h4-8,17-21,26H,9-16H2,1-3H3,(H,37,40)
InChIKeyQUXYPYOPGAKDPS-UHFFFAOYSA-N
MW569.63 g/mol
LogP6.81
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide (PubChem CID 10210026) has the molecular formula C30H37F6N3O and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide
PubChem CID10210026
Molecular FormulaC30H37F6N3O
Molecular Weight569.63 g/mol
Exact Mass569.28
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide
SMILESCC(C(=O)NC1(c2ccccc2)CCC(N2CCN(C(C)C)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H37F6N3O/c1-20(2)38-13-15-39(16-14-38)26-9-11-28(12-10-26,23-7-5-4-6-8-23)37-27(40)21(3)22-17-24(29(31,32)33)19-25(18-22)30(34,35)36/h4-8,17-21,26H,9-16H2,1-3H3,(H,37,40)
InChIKeyQUXYPYOPGAKDPS-UHFFFAOYSA-N
XLogP6.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide (CID 10210026) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide is CC(C(=O)NC1(c2ccccc2)CCC(N2CCN(C(C)C)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide?
The InChIKey is QUXYPYOPGAKDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F6N3O/c1-20(2)38-13-15-39(16-14-38)26-9-11-28(12-10-26,23-7-5-4-6-8-23)37-27(40)21(3)22-17-24(29(31,32)33)19-25(18-22)30(34,35)36/h4-8,17-21,26H,9-16H2,1-3H3,(H,37,40).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide has a molecular weight of 569.63 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]propanamide is sourced from PubChem (CID 10210026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).