3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide

C36H38N4O3 — CID 70036138

IUPAC3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide
SMILESNC(=O)c1cccc(C2CCN(CC3CCc4cc(NC(=O)Nc5ccc(Oc6ccccc6)cc5)ccc4C3)CC2)c1
InChIInChI=1S/C36H38N4O3/c37-35(41)30-6-4-5-27(22-30)26-17-19-40(20-18-26)24-25-9-10-29-23-32(12-11-28(29)21-25)39-36(42)38-31-13-15-34(16-14-31)43-33-7-2-1-3-8-33/h1-8,11-16,22-23,25-26H,9-10,17-21,24H2,(H2,37,41)(H2,38,39,42)
InChIKeyFAKLCBRHUXIJGK-UHFFFAOYSA-N
MW574.73 g/mol
LogP7.21
Rot. Bonds8

About 3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide

3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide (PubChem CID 70036138) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide
PubChem CID70036138
Molecular FormulaC36H38N4O3
Molecular Weight574.73 g/mol
Exact Mass574.29
IUPAC Name3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide
SMILESNC(=O)c1cccc(C2CCN(CC3CCc4cc(NC(=O)Nc5ccc(Oc6ccccc6)cc5)ccc4C3)CC2)c1
InChIInChI=1S/C36H38N4O3/c37-35(41)30-6-4-5-27(22-30)26-17-19-40(20-18-26)24-25-9-10-29-23-32(12-11-28(29)21-25)39-36(42)38-31-13-15-34(16-14-31)43-33-7-2-1-3-8-33/h1-8,11-16,22-23,25-26H,9-10,17-21,24H2,(H2,37,41)(H2,38,39,42)
InChIKeyFAKLCBRHUXIJGK-UHFFFAOYSA-N
XLogP7.21
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide?
The IUPAC name of 3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide (CID 70036138) is 3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide is NC(=O)c1cccc(C2CCN(CC3CCc4cc(NC(=O)Nc5ccc(Oc6ccccc6)cc5)ccc4C3)CC2)c1.
What is the InChIKey of 3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide?
The InChIKey is FAKLCBRHUXIJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3/c37-35(41)30-6-4-5-27(22-30)26-17-19-40(20-18-26)24-25-9-10-29-23-32(12-11-28(29)21-25)39-36(42)38-31-13-15-34(16-14-31)43-33-7-2-1-3-8-33/h1-8,11-16,22-23,25-26H,9-10,17-21,24H2,(H2,37,41)(H2,38,39,42).
What are the key properties of 3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide?
3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide has a molecular weight of 574.73 g/mol, XLogP of 7.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-[(4-phenoxyphenyl)carbamoylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 70036138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).