N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C28H28ClF3N6O3 — CID 70887388

IUPACN-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCCCCCC#Cc1nc(C(F)(F)F)c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)nc2)o1
InChIInChI=1S/C28H28ClF3N6O3/c1-2-3-4-5-6-11-23-36-25(28(30,31)32)24(41-23)26(39)34-19-12-13-22(33-18-19)37-14-16-38(17-15-37)27(40)35-21-10-8-7-9-20(21)29/h7-10,12-13,18H,2-5,14-17H2,1H3,(H,34,39)(H,35,40)
InChIKeyAXSMOAXAOPYWRC-UHFFFAOYSA-N
MW589.02 g/mol
LogP6.28
Rot. Bonds7

About N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 70887388) has the molecular formula C28H28ClF3N6O3 and a molecular weight of 589.02 g/mol. Its IUPAC name is N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID70887388
Molecular FormulaC28H28ClF3N6O3
Molecular Weight589.02 g/mol
Exact Mass588.19
IUPAC NameN-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCCCCCC#Cc1nc(C(F)(F)F)c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)nc2)o1
InChIInChI=1S/C28H28ClF3N6O3/c1-2-3-4-5-6-11-23-36-25(28(30,31)32)24(41-23)26(39)34-19-12-13-22(33-18-19)37-14-16-38(17-15-37)27(40)35-21-10-8-7-9-20(21)29/h7-10,12-13,18H,2-5,14-17H2,1H3,(H,34,39)(H,35,40)
InChIKeyAXSMOAXAOPYWRC-UHFFFAOYSA-N
XLogP6.28
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.02
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 70887388) is N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CCCCCC#Cc1nc(C(F)(F)F)c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)nc2)o1.
What is the InChIKey of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is AXSMOAXAOPYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O3/c1-2-3-4-5-6-11-23-36-25(28(30,31)32)24(41-23)26(39)34-19-12-13-22(33-18-19)37-14-16-38(17-15-37)27(40)35-21-10-8-7-9-20(21)29/h7-10,12-13,18H,2-5,14-17H2,1H3,(H,34,39)(H,35,40).
What are the key properties of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 589.02 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-hept-1-ynyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 70887388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).