1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one

C30H27Cl2FN4O2 — CID 159474476

IUPAC1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one
SMILESNCC(=O)Cc1c(C(=O)N2CCC(c3ccccc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H27Cl2FN4O2/c31-21-11-9-20(10-12-21)29-24(17-22(38)18-34)28(35-37(29)27-8-4-2-6-25(27)32)30(39)36-15-13-19(14-16-36)23-5-1-3-7-26(23)33/h1-12,19H,13-18,34H2
InChIKeyQKSXUZLKVJLAPN-UHFFFAOYSA-N
MW565.48 g/mol
LogP6.08
Rot. Bonds7

About 1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one

1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one (PubChem CID 159474476) has the molecular formula C30H27Cl2FN4O2 and a molecular weight of 565.48 g/mol. Its IUPAC name is 1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one
PubChem CID159474476
Molecular FormulaC30H27Cl2FN4O2
Molecular Weight565.48 g/mol
Exact Mass564.15
IUPAC Name1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one
SMILESNCC(=O)Cc1c(C(=O)N2CCC(c3ccccc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H27Cl2FN4O2/c31-21-11-9-20(10-12-21)29-24(17-22(38)18-34)28(35-37(29)27-8-4-2-6-25(27)32)30(39)36-15-13-19(14-16-36)23-5-1-3-7-26(23)33/h1-12,19H,13-18,34H2
InChIKeyQKSXUZLKVJLAPN-UHFFFAOYSA-N
XLogP6.08
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one?
The IUPAC name of 1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one (CID 159474476) is 1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one.
What is the SMILES notation for 1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one?
The canonical SMILES for 1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one is NCC(=O)Cc1c(C(=O)N2CCC(c3ccccc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one?
The InChIKey is QKSXUZLKVJLAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O2/c31-21-11-9-20(10-12-21)29-24(17-22(38)18-34)28(35-37(29)27-8-4-2-6-25(27)32)30(39)36-15-13-19(14-16-36)23-5-1-3-7-26(23)33/h1-12,19H,13-18,34H2.
What are the key properties of 1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one?
1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one has a molecular weight of 565.48 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one is sourced from PubChem (CID 159474476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).