N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide

C35H40F3N3O3 — CID 44527174

IUPACN-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
SMILESCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(NC(=O)C(F)(F)F)cc4)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C35H40F3N3O3/c1-44-32-30-7-3-2-6-26(30)14-17-31(32)27-18-22-41(23-19-27)21-5-4-20-39-33(42)28-10-8-24(9-11-28)25-12-15-29(16-13-25)40-34(43)35(36,37)38/h8-17,27H,2-7,18-23H2,1H3,(H,39,42)(H,40,43)
InChIKeyGSALJULVMQXISE-UHFFFAOYSA-N
MW607.72 g/mol
LogP7.13
Rot. Bonds10

About N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide

N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide (PubChem CID 44527174) has the molecular formula C35H40F3N3O3 and a molecular weight of 607.72 g/mol. Its IUPAC name is N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
PubChem CID44527174
Molecular FormulaC35H40F3N3O3
Molecular Weight607.72 g/mol
Exact Mass607.30
IUPAC NameN-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
SMILESCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(NC(=O)C(F)(F)F)cc4)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C35H40F3N3O3/c1-44-32-30-7-3-2-6-26(30)14-17-31(32)27-18-22-41(23-19-27)21-5-4-20-39-33(42)28-10-8-24(9-11-28)25-12-15-29(16-13-25)40-34(43)35(36,37)38/h8-17,27H,2-7,18-23H2,1H3,(H,39,42)(H,40,43)
InChIKeyGSALJULVMQXISE-UHFFFAOYSA-N
XLogP7.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?
The IUPAC name of N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide (CID 44527174) is N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide.
What is the SMILES notation for N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?
The canonical SMILES for N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide is COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(NC(=O)C(F)(F)F)cc4)cc3)CC2)ccc2c1CCCC2.
What is the InChIKey of N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?
The InChIKey is GSALJULVMQXISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N3O3/c1-44-32-30-7-3-2-6-26(30)14-17-31(32)27-18-22-41(23-19-27)21-5-4-20-39-33(42)28-10-8-24(9-11-28)25-12-15-29(16-13-25)40-34(43)35(36,37)38/h8-17,27H,2-7,18-23H2,1H3,(H,39,42)(H,40,43).
What are the key properties of N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide?
N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide has a molecular weight of 607.72 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide is sourced from PubChem (CID 44527174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).