(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone

C28H29ClF4N6O3 — CID 135305966

IUPAC(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone
SMILESCN(Cc1ccc(F)cc1)c1cc(C2C(C(F)(F)F)NCCN2C(=O)N2CCOCC2)nn1C(=O)c1ccccc1Cl
InChIInChI=1S/C28H29ClF4N6O3/c1-36(17-18-6-8-19(30)9-7-18)23-16-22(35-39(23)26(40)20-4-2-3-5-21(20)29)24-25(28(31,32)33)34-10-11-38(24)27(41)37-12-14-42-15-13-37/h2-9,16,24-25,34H,10-15,17H2,1H3
InChIKeyQVABAWRERAYBGT-UHFFFAOYSA-N
MW609.02 g/mol
LogP4.33
Rot. Bonds5

About (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone

(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone (PubChem CID 135305966) has the molecular formula C28H29ClF4N6O3 and a molecular weight of 609.02 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone
PubChem CID135305966
Molecular FormulaC28H29ClF4N6O3
Molecular Weight609.02 g/mol
Exact Mass608.19
IUPAC Name(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone
SMILESCN(Cc1ccc(F)cc1)c1cc(C2C(C(F)(F)F)NCCN2C(=O)N2CCOCC2)nn1C(=O)c1ccccc1Cl
InChIInChI=1S/C28H29ClF4N6O3/c1-36(17-18-6-8-19(30)9-7-18)23-16-22(35-39(23)26(40)20-4-2-3-5-21(20)29)24-25(28(31,32)33)34-10-11-38(24)27(41)37-12-14-42-15-13-37/h2-9,16,24-25,34H,10-15,17H2,1H3
InChIKeyQVABAWRERAYBGT-UHFFFAOYSA-N
XLogP4.33
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.02
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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(2-Chloro-4-fluorophenyl)-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]methanone
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2-chloro-5-fluoro-N-[1-(3-phenyl-1H-pyrazol-5-yl)piperidin-3-yl]benzamide
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2-chloro-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-3-yl}benzamide
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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone (CID 135305966) is (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone is CN(Cc1ccc(F)cc1)c1cc(C2C(C(F)(F)F)NCCN2C(=O)N2CCOCC2)nn1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone?
The InChIKey is QVABAWRERAYBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF4N6O3/c1-36(17-18-6-8-19(30)9-7-18)23-16-22(35-39(23)26(40)20-4-2-3-5-21(20)29)24-25(28(31,32)33)34-10-11-38(24)27(41)37-12-14-42-15-13-37/h2-9,16,24-25,34H,10-15,17H2,1H3.
What are the key properties of (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone?
(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone has a molecular weight of 609.02 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone is sourced from PubChem (CID 135305966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).