N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide

C39H46F3N5O3 — CID 22180430

IUPACN-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide
SMILESC=CCN(C(=O)c1ccnc(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4Oc4ccccc43)CC2)c1C)C1CCCCC1
InChIInChI=1S/C39H46F3N5O3/c1-3-21-47(29-12-5-4-6-13-29)36(48)30-18-20-43-35(28(30)2)46-25-23-45(24-26-46)22-11-19-38(37(49)44-27-39(40,41)42)31-14-7-9-16-33(31)50-34-17-10-8-15-32(34)38/h3,7-10,14-18,20,29H,1,4-6,11-13,19,21-27H2,2H3,(H,44,49)
InChIKeyZJVCYVFHLLTDQH-UHFFFAOYSA-N
MW689.82 g/mol
LogP7.02
Rot. Bonds11

About N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide

N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide (PubChem CID 22180430) has the molecular formula C39H46F3N5O3 and a molecular weight of 689.82 g/mol. Its IUPAC name is N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide
PubChem CID22180430
Molecular FormulaC39H46F3N5O3
Molecular Weight689.82 g/mol
Exact Mass689.36
IUPAC NameN-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide
SMILESC=CCN(C(=O)c1ccnc(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4Oc4ccccc43)CC2)c1C)C1CCCCC1
InChIInChI=1S/C39H46F3N5O3/c1-3-21-47(29-12-5-4-6-13-29)36(48)30-18-20-43-35(28(30)2)46-25-23-45(24-26-46)22-11-19-38(37(49)44-27-39(40,41)42)31-14-7-9-16-33(31)50-34-17-10-8-15-32(34)38/h3,7-10,14-18,20,29H,1,4-6,11-13,19,21-27H2,2H3,(H,44,49)
InChIKeyZJVCYVFHLLTDQH-UHFFFAOYSA-N
XLogP7.02
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide (CID 22180430) is N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide is C=CCN(C(=O)c1ccnc(N2CCN(CCCC3(C(=O)NCC(F)(F)F)c4ccccc4Oc4ccccc43)CC2)c1C)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide?
The InChIKey is ZJVCYVFHLLTDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F3N5O3/c1-3-21-47(29-12-5-4-6-13-29)36(48)30-18-20-43-35(28(30)2)46-25-23-45(24-26-46)22-11-19-38(37(49)44-27-39(40,41)42)31-14-7-9-16-33(31)50-34-17-10-8-15-32(34)38/h3,7-10,14-18,20,29H,1,4-6,11-13,19,21-27H2,2H3,(H,44,49).
What are the key properties of N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide?
N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide has a molecular weight of 689.82 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-methyl-N-prop-2-enyl-2-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)xanthen-9-yl]propyl]piperazin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 22180430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).