N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide

C40H48F3N5O3 — CID 15383064

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)CCCCCNCCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)c2ccccn2)CC1
InChIInChI=1S/C40H48F3N5O3/c1-50-37-15-8-7-14-35(37)47-29-26-46(27-30-47)28-31-48(38-16-9-11-24-45-38)39(49)17-6-3-10-23-44-25-22-36(32-12-4-2-5-13-32)51-34-20-18-33(19-21-34)40(41,42)43/h2,4-5,7-9,11-16,18-21,24,36,44H,3,6,10,17,22-23,25-31H2,1H3
InChIKeyNZDWIWWLRWWWSM-UHFFFAOYSA-N
MW703.85 g/mol
LogP7.62
Rot. Bonds18

About N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide (PubChem CID 15383064) has the molecular formula C40H48F3N5O3 and a molecular weight of 703.85 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide
PubChem CID15383064
Molecular FormulaC40H48F3N5O3
Molecular Weight703.85 g/mol
Exact Mass703.37
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide
SMILESCOc1ccccc1N1CCN(CCN(C(=O)CCCCCNCCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)c2ccccn2)CC1
InChIInChI=1S/C40H48F3N5O3/c1-50-37-15-8-7-14-35(37)47-29-26-46(27-30-47)28-31-48(38-16-9-11-24-45-38)39(49)17-6-3-10-23-44-25-22-36(32-12-4-2-5-13-32)51-34-20-18-33(19-21-34)40(41,42)43/h2,4-5,7-9,11-16,18-21,24,36,44H,3,6,10,17,22-23,25-31H2,1H3
InChIKeyNZDWIWWLRWWWSM-UHFFFAOYSA-N
XLogP7.62
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 24775005
CID 24775005
CID 5684
CID 5684
CID 449646
CID 449646
CID 6603915
CID 6603915
CID 10048892
CID 10048892
CID 11842847
CID 11842847
CID 11963740
CID 11963740
CID 11834378
CID 11834378
CID 104911
CID 104911
CID 9915752
CID 9915752
CID 10023176
CID 10023176
CID 10552132
CID 10552132

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide (CID 15383064) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide is COc1ccccc1N1CCN(CCN(C(=O)CCCCCNCCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)c2ccccn2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide?
The InChIKey is NZDWIWWLRWWWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F3N5O3/c1-50-37-15-8-7-14-35(37)47-29-26-46(27-30-47)28-31-48(38-16-9-11-24-45-38)39(49)17-6-3-10-23-44-25-22-36(32-12-4-2-5-13-32)51-34-20-18-33(19-21-34)40(41,42)43/h2,4-5,7-9,11-16,18-21,24,36,44H,3,6,10,17,22-23,25-31H2,1H3.
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide has a molecular weight of 703.85 g/mol, XLogP of 7.62, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-N-pyridin-2-ylhexanamide is sourced from PubChem (CID 15383064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).