N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid

C27H25ClF4N2O4 — CID 44526157

IUPACN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24ClFN2O2.C2HF3O2/c26-23-16-21(28-25(30)19-4-2-1-3-5-19)10-11-24(23)31-22-12-14-29(15-13-22)17-18-6-8-20(27)9-7-18;3-2(4,5)1(6)7/h1-11,16,22H,12-15,17H2,(H,28,30);(H,6,7)
InChIKeyHQUGAFODIYBGNP-UHFFFAOYSA-N
MW552.95 g/mol
LogP6.41
Rot. Bonds6

About N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44526157) has the molecular formula C27H25ClF4N2O4 and a molecular weight of 552.95 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44526157
Molecular FormulaC27H25ClF4N2O4
Molecular Weight552.95 g/mol
Exact Mass552.14
IUPAC NameN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24ClFN2O2.C2HF3O2/c26-23-16-21(28-25(30)19-4-2-1-3-5-19)10-11-24(23)31-22-12-14-29(15-13-22)17-18-6-8-20(27)9-7-18;3-2(4,5)1(6)7/h1-11,16,22H,12-15,17H2,(H,28,30);(H,6,7)
InChIKeyHQUGAFODIYBGNP-UHFFFAOYSA-N
XLogP6.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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CID 154585554
2-[3-Chloro-4-(2-chloro-6-fluoro-benzyloxy)-phenylcarbamoyl]-cyclopent-1-enecarboxylic acid
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N-[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]-3-(3-hydroxyphenyl)benzamide
CID 118727129
N-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-(3-hydroxyphenyl)benzamide
CID 118727134
2-[2-[[3-(4-Chloro-3-piperidin-4-yloxyphenyl)benzoyl]amino]phenyl]acetic acid
CID 162648855
2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid
CID 162652581
2-[2-[[3-[4-chloro-3-[(3R)-piperidin-3-yl]oxyphenyl]-2-fluorobenzoyl]amino]phenyl]acetic acid
CID 162656033
2-[2-[[3-[4-chloro-2-fluoro-5-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]-5-fluorophenyl]acetic acid
CID 162657186
2-[2-[[3-[4-chloro-2-fluoro-3-[(3R)-piperidin-3-yl]oxyphenyl]benzoyl]amino]phenyl]acetic acid
CID 162659507
N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44526123
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44526145
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526147

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44526157) is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HQUGAFODIYBGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O2.C2HF3O2/c26-23-16-21(28-25(30)19-4-2-1-3-5-19)10-11-24(23)31-22-12-14-29(15-13-22)17-18-6-8-20(27)9-7-18;3-2(4,5)1(6)7/h1-11,16,22H,12-15,17H2,(H,28,30);(H,6,7).
What are the key properties of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.95 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).