N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid

C30H37ClF3N3O4 — CID 122652154

IUPACN-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCN(C2CCN(C(=O)c3ccc(C(=O)NC(C)(C)c4cccc(Cl)c4)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H36ClN3O2.C2HF3O2/c1-20-6-5-15-32(19-20)25-13-16-31(17-14-25)27(34)22-11-9-21(10-12-22)26(33)30-28(2,3)23-7-4-8-24(29)18-23;3-2(4,5)1(6)7/h4,7-12,18,20,25H,5-6,13-17,19H2,1-3H3,(H,30,33);(H,6,7)
InChIKeyZGQOYISSXNIGMP-UHFFFAOYSA-N
MW596.09 g/mol
LogP5.97
Rot. Bonds5

About N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid

N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 122652154) has the molecular formula C30H37ClF3N3O4 and a molecular weight of 596.09 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID122652154
Molecular FormulaC30H37ClF3N3O4
Molecular Weight596.09 g/mol
Exact Mass595.24
IUPAC NameN-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCN(C2CCN(C(=O)c3ccc(C(=O)NC(C)(C)c4cccc(Cl)c4)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H36ClN3O2.C2HF3O2/c1-20-6-5-15-32(19-20)25-13-16-31(17-14-25)27(34)22-11-9-21(10-12-22)26(33)30-28(2,3)23-7-4-8-24(29)18-23;3-2(4,5)1(6)7/h4,7-12,18,20,25H,5-6,13-17,19H2,1-3H3,(H,30,33);(H,6,7)
InChIKeyZGQOYISSXNIGMP-UHFFFAOYSA-N
XLogP5.97
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2911932
(3-chlorophenyl)-[4-[(3S)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
CID 807187
N-[(2-chloro-3-pyridinyl)methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122652194
N-[(2-chloro-4-pyridinyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122652139
[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
CID 90483458
N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide
CID 123562114
N-[2-(3-chlorophenyl)propan-2-yl]-4-(trifluoromethyl)benzamide
CID 110445853
N-ethyl-N-(2-methoxyethyl)-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122652145
N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide
CID 118182106
N-[(3-fluoro-2-pyridinyl)methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide
CID 118182069
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
CID 90483391
2-(3-chlorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 110436627

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid (CID 122652154) is N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid is CC1CCCN(C2CCN(C(=O)c3ccc(C(=O)NC(C)(C)c4cccc(Cl)c4)cc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZGQOYISSXNIGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2.C2HF3O2/c1-20-6-5-15-32(19-20)25-13-16-31(17-14-25)27(34)22-11-9-21(10-12-22)26(33)30-28(2,3)23-7-4-8-24(29)18-23;3-2(4,5)1(6)7/h4,7-12,18,20,25H,5-6,13-17,19H2,1-3H3,(H,30,33);(H,6,7).
What are the key properties of N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?
N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.09 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122652154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).