N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide

C27H30F6N6O — CID 87099772

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide
SMILESN#Cc1ccc(N(C(=O)CCCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C27H30F6N6O/c28-26(29,30)20-4-6-24(36-18-20)38-14-12-37(13-15-38)11-1-2-25(40)39(21-7-9-35-10-8-21)22-5-3-19(17-34)23(16-22)27(31,32)33/h3-6,16,18,21,35H,1-2,7-15H2
InChIKeyJMSIEYYXJWCWMK-UHFFFAOYSA-N
MW568.57 g/mol
LogP4.68
Rot. Bonds7

About N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide (PubChem CID 87099772) has the molecular formula C27H30F6N6O and a molecular weight of 568.57 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide
PubChem CID87099772
Molecular FormulaC27H30F6N6O
Molecular Weight568.57 g/mol
Exact Mass568.24
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide
SMILESN#Cc1ccc(N(C(=O)CCCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C27H30F6N6O/c28-26(29,30)20-4-6-24(36-18-20)38-14-12-37(13-15-38)11-1-2-25(40)39(21-7-9-35-10-8-21)22-5-3-19(17-34)23(16-22)27(31,32)33/h3-6,16,18,21,35H,1-2,7-15H2
InChIKeyJMSIEYYXJWCWMK-UHFFFAOYSA-N
XLogP4.68
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide (CID 87099772) is N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide is N#Cc1ccc(N(C(=O)CCCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide?
The InChIKey is JMSIEYYXJWCWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N6O/c28-26(29,30)20-4-6-24(36-18-20)38-14-12-37(13-15-38)11-1-2-25(40)39(21-7-9-35-10-8-21)22-5-3-19(17-34)23(16-22)27(31,32)33/h3-6,16,18,21,35H,1-2,7-15H2.
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide has a molecular weight of 568.57 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-piperidin-4-yl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 87099772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).