N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide

C37H42FN3O2 — CID 143281087

IUPACN-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide
SMILESCCc1ccc(NCc2ccccc2F)cc1NC(=O)c1cccc(CN2CCC(c3ccccc3OC(C)C)CC2)c1
InChIInChI=1S/C37H42FN3O2/c1-4-28-16-17-32(39-24-31-11-5-7-14-34(31)38)23-35(28)40-37(42)30-12-9-10-27(22-30)25-41-20-18-29(19-21-41)33-13-6-8-15-36(33)43-26(2)3/h5-17,22-23,26,29,39H,4,18-21,24-25H2,1-3H3,(H,40,42)
InChIKeyWXYVTJXVVLEGEJ-UHFFFAOYSA-N
MW579.76 g/mol
LogP8.42
Rot. Bonds11

About N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide

N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide (PubChem CID 143281087) has the molecular formula C37H42FN3O2 and a molecular weight of 579.76 g/mol. Its IUPAC name is N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide
PubChem CID143281087
Molecular FormulaC37H42FN3O2
Molecular Weight579.76 g/mol
Exact Mass579.33
IUPAC NameN-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide
SMILESCCc1ccc(NCc2ccccc2F)cc1NC(=O)c1cccc(CN2CCC(c3ccccc3OC(C)C)CC2)c1
InChIInChI=1S/C37H42FN3O2/c1-4-28-16-17-32(39-24-31-11-5-7-14-34(31)38)23-35(28)40-37(42)30-12-9-10-27(22-30)25-41-20-18-29(19-21-41)33-13-6-8-15-36(33)43-26(2)3/h5-17,22-23,26,29,39H,4,18-21,24-25H2,1-3H3,(H,40,42)
InChIKeyWXYVTJXVVLEGEJ-UHFFFAOYSA-N
XLogP8.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide (CID 143281087) is N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide is CCc1ccc(NCc2ccccc2F)cc1NC(=O)c1cccc(CN2CCC(c3ccccc3OC(C)C)CC2)c1.
What is the InChIKey of N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide?
The InChIKey is WXYVTJXVVLEGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN3O2/c1-4-28-16-17-32(39-24-31-11-5-7-14-34(31)38)23-35(28)40-37(42)30-12-9-10-27(22-30)25-41-20-18-29(19-21-41)33-13-6-8-15-36(33)43-26(2)3/h5-17,22-23,26,29,39H,4,18-21,24-25H2,1-3H3,(H,40,42).
What are the key properties of N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide?
N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide has a molecular weight of 579.76 g/mol, XLogP of 8.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-5-[(2-fluorophenyl)methylamino]phenyl]-3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 143281087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).