N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C34H32F3N3O2 — CID 10257456

IUPACN-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CC1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C34H32F3N3O2/c35-34(36,37)27-12-10-26(11-13-27)30-8-4-5-9-31(30)33(42)39-28-14-16-29(17-15-28)40-20-18-24(19-21-40)22-32(41)38-23-25-6-2-1-3-7-25/h1-17,24H,18-23H2,(H,38,41)(H,39,42)
InChIKeyTWBZPDKWWYMXMS-UHFFFAOYSA-N
MW571.64 g/mol
LogP7.55
Rot. Bonds8

About N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10257456) has the molecular formula C34H32F3N3O2 and a molecular weight of 571.64 g/mol. Its IUPAC name is N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID10257456
Molecular FormulaC34H32F3N3O2
Molecular Weight571.64 g/mol
Exact Mass571.24
IUPAC NameN-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CC1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C34H32F3N3O2/c35-34(36,37)27-12-10-26(11-13-27)30-8-4-5-9-31(30)33(42)39-28-14-16-29(17-15-28)40-20-18-24(19-21-40)22-32(41)38-23-25-6-2-1-3-7-25/h1-17,24H,18-23H2,(H,38,41)(H,39,42)
InChIKeyTWBZPDKWWYMXMS-UHFFFAOYSA-N
XLogP7.55
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 10257456) is N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(CC1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1)NCc1ccccc1.
What is the InChIKey of N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is TWBZPDKWWYMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O2/c35-34(36,37)27-12-10-26(11-13-27)30-8-4-5-9-31(30)33(42)39-28-14-16-29(17-15-28)40-20-18-24(19-21-40)22-32(41)38-23-25-6-2-1-3-7-25/h1-17,24H,18-23H2,(H,38,41)(H,39,42).
What are the key properties of N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 571.64 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10257456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).