4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide

C23H24ClF3N6O2 — CID 56836391

IUPAC4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESCOc1ccc(Cn2nc(C(F)(F)F)cc2CNC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIInChI=1S/C23H24ClF3N6O2/c1-35-18-6-4-16(5-7-18)15-33-17(13-20(30-33)23(25,26)27)14-29-22(34)32-11-9-31(10-12-32)21-19(24)3-2-8-28-21/h2-8,13H,9-12,14-15H2,1H3,(H,29,34)
InChIKeySOHPRKRIGRPGGN-UHFFFAOYSA-N
MW508.93 g/mol
LogP4.04
Rot. Bonds6

About 4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide

4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide (PubChem CID 56836391) has the molecular formula C23H24ClF3N6O2 and a molecular weight of 508.93 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide
PubChem CID56836391
Molecular FormulaC23H24ClF3N6O2
Molecular Weight508.93 g/mol
Exact Mass508.16
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESCOc1ccc(Cn2nc(C(F)(F)F)cc2CNC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIInChI=1S/C23H24ClF3N6O2/c1-35-18-6-4-16(5-7-18)15-33-17(13-20(30-33)23(25,26)27)14-29-22(34)32-11-9-31(10-12-32)21-19(24)3-2-8-28-21/h2-8,13H,9-12,14-15H2,1H3,(H,29,34)
InChIKeySOHPRKRIGRPGGN-UHFFFAOYSA-N
XLogP4.04
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide (CID 56836391) is 4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide is COc1ccc(Cn2nc(C(F)(F)F)cc2CNC(=O)N2CCN(c3ncccc3Cl)CC2)cc1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide?
The InChIKey is SOHPRKRIGRPGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O2/c1-35-18-6-4-16(5-7-18)15-33-17(13-20(30-33)23(25,26)27)14-29-22(34)32-11-9-31(10-12-32)21-19(24)3-2-8-28-21/h2-8,13H,9-12,14-15H2,1H3,(H,29,34).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide?
4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide has a molecular weight of 508.93 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 56836391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).