4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide

C27H36F6N4O3 — CID 42724978

IUPAC4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
SMILESCCC(C)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(C(=O)NC2CCCCC2)C(C)C1
InChIInChI=1S/C27H36F6N4O3/c1-4-16(2)22(35-23(38)18-12-19(26(28,29)30)14-20(13-18)27(31,32)33)24(39)36-10-11-37(17(3)15-36)25(40)34-21-8-6-5-7-9-21/h12-14,16-17,21-22H,4-11,15H2,1-3H3,(H,34,40)(H,35,38)
InChIKeyVJCUGAQXJMJRIZ-UHFFFAOYSA-N
MW578.60 g/mol
LogP5.44
Rot. Bonds6

About 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide

4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide (PubChem CID 42724978) has the molecular formula C27H36F6N4O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
PubChem CID42724978
Molecular FormulaC27H36F6N4O3
Molecular Weight578.60 g/mol
Exact Mass578.27
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
SMILESCCC(C)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(C(=O)NC2CCCCC2)C(C)C1
InChIInChI=1S/C27H36F6N4O3/c1-4-16(2)22(35-23(38)18-12-19(26(28,29)30)14-20(13-18)27(31,32)33)24(39)36-10-11-37(17(3)15-36)25(40)34-21-8-6-5-7-9-21/h12-14,16-17,21-22H,4-11,15H2,1-3H3,(H,34,40)(H,35,38)
InChIKeyVJCUGAQXJMJRIZ-UHFFFAOYSA-N
XLogP5.44
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide (CID 42724978) is 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide is CCC(C)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCN(C(=O)NC2CCCCC2)C(C)C1.
What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
The InChIKey is VJCUGAQXJMJRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F6N4O3/c1-4-16(2)22(35-23(38)18-12-19(26(28,29)30)14-20(13-18)27(31,32)33)24(39)36-10-11-37(17(3)15-36)25(40)34-21-8-6-5-7-9-21/h12-14,16-17,21-22H,4-11,15H2,1-3H3,(H,34,40)(H,35,38).
What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide has a molecular weight of 578.60 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42724978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).