5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine

C53H59F7N8 — CID 159775106

IUPAC5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
SMILESCc1ccccc1-c1ccnc(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1N.Nc1cc(-c2ccc(F)cc2)cnc1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H31F3N4.C26H28F4N4/c1-20-7-2-3-10-23(20)24-12-13-32-25(26(24)31)11-4-5-14-33-15-17-34(18-16-33)22-9-6-8-21(19-22)27(28,29)30;27-22-9-7-19(8-10-22)20-16-24(31)25(32-18-20)6-1-2-11-33-12-14-34(15-13-33)23-5-3-4-21(17-23)26(28,29)30/h2-3,6-10,12-13,19H,4-5,11,14-18,31H2,1H3;3-5,7-10,16-18H,1-2,6,11-15,31H2
InChIKeyNGQBOYPLIPAOAG-UHFFFAOYSA-N
MW941.10 g/mol
LogP11.44
Rot. Bonds14

About 5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine

5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine (PubChem CID 159775106) has the molecular formula C53H59F7N8 and a molecular weight of 941.10 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
PubChem CID159775106
Molecular FormulaC53H59F7N8
Molecular Weight941.10 g/mol
Exact Mass940.48
IUPAC Name5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
SMILESCc1ccccc1-c1ccnc(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1N.Nc1cc(-c2ccc(F)cc2)cnc1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H31F3N4.C26H28F4N4/c1-20-7-2-3-10-23(20)24-12-13-32-25(26(24)31)11-4-5-14-33-15-17-34(18-16-33)22-9-6-8-21(19-22)27(28,29)30;27-22-9-7-19(8-10-22)20-16-24(31)25(32-18-20)6-1-2-11-33-12-14-34(15-13-33)23-5-3-4-21(17-23)26(28,29)30/h2-3,6-10,12-13,19H,4-5,11,14-18,31H2,1H3;3-5,7-10,16-18H,1-2,6,11-15,31H2
InChIKeyNGQBOYPLIPAOAG-UHFFFAOYSA-N
XLogP11.44
TPSA90.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.10
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine with MolForge

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Related Compounds

CID 145955745
CID 145955745
(8S)-N-methyl-N-[[(3R)-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 145957599
N',N'-bis(pyridin-2-ylmethyl)-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 137644335
N',N'-bis(pyridin-4-ylmethyl)-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 137657547
N,N-bis(pyridin-2-ylmethyl)-1-[2-[2-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine
CID 155525397
CID 145958698
CID 145958698
US9802918, Example 29
CID 124089474
US9802918, Example 23
CID 124089486
US9802918, Example 109
CID 124089497
US9802918, Example 19
CID 124089517
US9802918, Example 90
CID 124089531
US9802918, Example 111
CID 124089558

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
The IUPAC name of 5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine (CID 159775106) is 5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
The canonical SMILES for 5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine is Cc1ccccc1-c1ccnc(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1N.Nc1cc(-c2ccc(F)cc2)cnc1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
The InChIKey is NGQBOYPLIPAOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4.C26H28F4N4/c1-20-7-2-3-10-23(20)24-12-13-32-25(26(24)31)11-4-5-14-33-15-17-34(18-16-33)22-9-6-8-21(19-22)27(28,29)30;27-22-9-7-19(8-10-22)20-16-24(31)25(32-18-20)6-1-2-11-33-12-14-34(15-13-33)23-5-3-4-21(17-23)26(28,29)30/h2-3,6-10,12-13,19H,4-5,11,14-18,31H2,1H3;3-5,7-10,16-18H,1-2,6,11-15,31H2.
What are the key properties of 5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine?
5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine has a molecular weight of 941.10 g/mol, XLogP of 11.44, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-(2-methylphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine is sourced from PubChem (CID 159775106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).