N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid

C27H31ClF3N3O4 — CID 24738228

IUPACN-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CN(C(=O)[C@@H]2CCC[C@@H]2NC(=O)c2ccccc2)CCN1c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30ClN3O2.C2HF3O2/c1-25(2)17-28(15-16-29(25)20-13-11-19(26)12-14-20)24(31)21-9-6-10-22(21)27-23(30)18-7-4-3-5-8-18;3-2(4,5)1(6)7/h3-5,7-8,11-14,21-22H,6,9-10,15-17H2,1-2H3,(H,27,30);(H,6,7)/t21-,22+;/m1./s1
InChIKeyHBKKZCAGCVAHCM-NSLUPJTDSA-N
MW554.01 g/mol
LogP5.00
Rot. Bonds4

About N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid

N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 24738228) has the molecular formula C27H31ClF3N3O4 and a molecular weight of 554.01 g/mol. Its IUPAC name is N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID24738228
Molecular FormulaC27H31ClF3N3O4
Molecular Weight554.01 g/mol
Exact Mass553.20
IUPAC NameN-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CN(C(=O)[C@@H]2CCC[C@@H]2NC(=O)c2ccccc2)CCN1c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30ClN3O2.C2HF3O2/c1-25(2)17-28(15-16-29(25)20-13-11-19(26)12-14-20)24(31)21-9-6-10-22(21)27-23(30)18-7-4-3-5-8-18;3-2(4,5)1(6)7/h3-5,7-8,11-14,21-22H,6,9-10,15-17H2,1-2H3,(H,27,30);(H,6,7)/t21-,22+;/m1./s1
InChIKeyHBKKZCAGCVAHCM-NSLUPJTDSA-N
XLogP5.00
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.01
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid (CID 24738228) is N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid is CC1(C)CN(C(=O)[C@@H]2CCC[C@@H]2NC(=O)c2ccccc2)CCN1c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HBKKZCAGCVAHCM-NSLUPJTDSA-N. The full InChI is InChI=1S/C25H30ClN3O2.C2HF3O2/c1-25(2)17-28(15-16-29(25)20-13-11-19(26)12-14-20)24(31)21-9-6-10-22(21)27-23(30)18-7-4-3-5-8-18;3-2(4,5)1(6)7/h3-5,7-8,11-14,21-22H,6,9-10,15-17H2,1-2H3,(H,27,30);(H,6,7)/t21-,22+;/m1./s1.
What are the key properties of N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid?
N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.01 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[4-(4-chlorophenyl)-3,3-dimethylpiperazine-1-carbonyl]cyclopentyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24738228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).