(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide

C30H31F6N3O — CID 11843812

IUPAC(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCC(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C30H31F6N3O/c31-29(32,33)25-17-21(18-26(19-25)30(34,35)36)20-38-28(40)27(24-9-5-2-6-10-24)37-13-16-39-14-11-23(12-15-39)22-7-3-1-4-8-22/h1-10,17-19,23,27,37H,11-16,20H2,(H,38,40)/t27-/m0/s1
InChIKeyGMSUBXAFZHGFIG-MHZLTWQESA-N
MW563.59 g/mol
LogP6.55
Rot. Bonds9

About (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide

(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide (PubChem CID 11843812) has the molecular formula C30H31F6N3O and a molecular weight of 563.59 g/mol. Its IUPAC name is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide.

Molecular Properties

Compound Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide
PubChem CID11843812
Molecular FormulaC30H31F6N3O
Molecular Weight563.59 g/mol
Exact Mass563.24
IUPAC Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCC(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C30H31F6N3O/c31-29(32,33)25-17-21(18-26(19-25)30(34,35)36)20-38-28(40)27(24-9-5-2-6-10-24)37-13-16-39-14-11-23(12-15-39)22-7-3-1-4-8-22/h1-10,17-19,23,27,37H,11-16,20H2,(H,38,40)/t27-/m0/s1
InChIKeyGMSUBXAFZHGFIG-MHZLTWQESA-N
XLogP6.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide?
The IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide (CID 11843812) is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide.
What is the SMILES notation for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide?
The canonical SMILES for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCC(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide?
The InChIKey is GMSUBXAFZHGFIG-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31F6N3O/c31-29(32,33)25-17-21(18-26(19-25)30(34,35)36)20-38-28(40)27(24-9-5-2-6-10-24)37-13-16-39-14-11-23(12-15-39)22-7-3-1-4-8-22/h1-10,17-19,23,27,37H,11-16,20H2,(H,38,40)/t27-/m0/s1.
What are the key properties of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide?
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide has a molecular weight of 563.59 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethylamino]acetamide is sourced from PubChem (CID 11843812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).