5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

C25H28F3N5O3 — CID 129046490

IUPAC5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccn[nH]2)CC1)c1ccc(C2CCOCC2)o1
InChIInChI=1S/C25H28F3N5O3/c26-25(27,28)18-1-2-21(33-11-9-32(10-12-33)16-19-5-8-29-31-19)20(15-18)30-24(34)23-4-3-22(36-23)17-6-13-35-14-7-17/h1-5,8,15,17H,6-7,9-14,16H2,(H,29,31)(H,30,34)
InChIKeyMVEIOMZCQWWFHS-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.49
Rot. Bonds6

About 5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 129046490) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID129046490
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccn[nH]2)CC1)c1ccc(C2CCOCC2)o1
InChIInChI=1S/C25H28F3N5O3/c26-25(27,28)18-1-2-21(33-11-9-32(10-12-33)16-19-5-8-29-31-19)20(15-18)30-24(34)23-4-3-22(36-23)17-6-13-35-14-7-17/h1-5,8,15,17H,6-7,9-14,16H2,(H,29,31)(H,30,34)
InChIKeyMVEIOMZCQWWFHS-UHFFFAOYSA-N
XLogP4.49
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 129046490) is 5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccn[nH]2)CC1)c1ccc(C2CCOCC2)o1.
What is the InChIKey of 5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is MVEIOMZCQWWFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c26-25(27,28)18-1-2-21(33-11-9-32(10-12-33)16-19-5-8-29-31-19)20(15-18)30-24(34)23-4-3-22(36-23)17-6-13-35-14-7-17/h1-5,8,15,17H,6-7,9-14,16H2,(H,29,31)(H,30,34).
What are the key properties of 5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-N-[2-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 129046490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).