N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide

C33H33Cl2F6N3O2 — CID 19592200

IUPACN-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(CN(C=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H33Cl2F6N3O2/c1-22(46)42-31(26-5-3-2-4-6-26)10-13-43(14-11-31)12-9-25(24-7-8-29(34)30(35)17-24)20-44(21-45)19-23-15-27(32(36,37)38)18-28(16-23)33(39,40)41/h2-8,15-18,21,25H,9-14,19-20H2,1H3,(H,42,46)
InChIKeyFFTPZPUCBXNNOZ-UHFFFAOYSA-N
MW688.54 g/mol
LogP8.29
Rot. Bonds11

About N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide

N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide (PubChem CID 19592200) has the molecular formula C33H33Cl2F6N3O2 and a molecular weight of 688.54 g/mol. Its IUPAC name is N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
PubChem CID19592200
Molecular FormulaC33H33Cl2F6N3O2
Molecular Weight688.54 g/mol
Exact Mass687.19
IUPAC NameN-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(CN(C=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H33Cl2F6N3O2/c1-22(46)42-31(26-5-3-2-4-6-26)10-13-43(14-11-31)12-9-25(24-7-8-29(34)30(35)17-24)20-44(21-45)19-23-15-27(32(36,37)38)18-28(16-23)33(39,40)41/h2-8,15-18,21,25H,9-14,19-20H2,1H3,(H,42,46)
InChIKeyFFTPZPUCBXNNOZ-UHFFFAOYSA-N
XLogP8.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.54
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The IUPAC name of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide (CID 19592200) is N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide is CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The InChIKey is FFTPZPUCBXNNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2F6N3O2/c1-22(46)42-31(26-5-3-2-4-6-26)10-13-43(14-11-31)12-9-25(24-7-8-29(34)30(35)17-24)20-44(21-45)19-23-15-27(32(36,37)38)18-28(16-23)33(39,40)41/h2-8,15-18,21,25H,9-14,19-20H2,1H3,(H,42,46).
What are the key properties of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?
N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide has a molecular weight of 688.54 g/mol, XLogP of 8.29, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide is sourced from PubChem (CID 19592200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).