N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid

C38H48F3N3O3 — CID 44527690

IUPACN-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2ccc(CN3CCCC(c4ccccc4)C3)cc2)c(C(=O)NCC2CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H47N3O.C2HF3O2/c1-27(2)37-24-30-17-20-34(35(22-30)36(40)38-23-28-10-5-3-6-11-28)32-18-15-29(16-19-32)25-39-21-9-14-33(26-39)31-12-7-4-8-13-31;3-2(4,5)1(6)7/h4,7-8,12-13,15-20,22,27-28,33,37H,3,5-6,9-11,14,21,23-26H2,1-2H3,(H,38,40);(H,6,7)
InChIKeyVFYGXEMHUCBEAA-UHFFFAOYSA-N
MW651.81 g/mol
LogP8.17
Rot. Bonds10

About N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid

N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44527690) has the molecular formula C38H48F3N3O3 and a molecular weight of 651.81 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44527690
Molecular FormulaC38H48F3N3O3
Molecular Weight651.81 g/mol
Exact Mass651.36
IUPAC NameN-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2ccc(CN3CCCC(c4ccccc4)C3)cc2)c(C(=O)NCC2CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H47N3O.C2HF3O2/c1-27(2)37-24-30-17-20-34(35(22-30)36(40)38-23-28-10-5-3-6-11-28)32-18-15-29(16-19-32)25-39-21-9-14-33(26-39)31-12-7-4-8-13-31;3-2(4,5)1(6)7/h4,7-8,12-13,15-20,22,27-28,33,37H,3,5-6,9-11,14,21,23-26H2,1-2H3,(H,38,40);(H,6,7)
InChIKeyVFYGXEMHUCBEAA-UHFFFAOYSA-N
XLogP8.17
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44527690) is N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)NCc1ccc(-c2ccc(CN3CCCC(c4ccccc4)C3)cc2)c(C(=O)NCC2CCCCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VFYGXEMHUCBEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O.C2HF3O2/c1-27(2)37-24-30-17-20-34(35(22-30)36(40)38-23-28-10-5-3-6-11-28)32-18-15-29(16-19-32)25-39-21-9-14-33(26-39)31-12-7-4-8-13-31;3-2(4,5)1(6)7/h4,7-8,12-13,15-20,22,27-28,33,37H,3,5-6,9-11,14,21,23-26H2,1-2H3,(H,38,40);(H,6,7).
What are the key properties of N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 651.81 g/mol, XLogP of 8.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).