N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C26H28ClF3N6O2 — CID 67296756

IUPACN-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C26H28ClF3N6O2/c27-19-6-2-3-7-20(19)32-17-10-14-35(15-11-17)21-9-8-18(16-31-21)33-24(37)22-23(26(28,29)30)34-25(38-22)36-12-4-1-5-13-36/h2-3,6-9,16-17,32H,1,4-5,10-15H2,(H,33,37)
InChIKeyZZSMESJMMYCDLA-UHFFFAOYSA-N
MW549.00 g/mol
LogP6.07
Rot. Bonds6

About N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 67296756) has the molecular formula C26H28ClF3N6O2 and a molecular weight of 549.00 g/mol. Its IUPAC name is N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID67296756
Molecular FormulaC26H28ClF3N6O2
Molecular Weight549.00 g/mol
Exact Mass548.19
IUPAC NameN-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C26H28ClF3N6O2/c27-19-6-2-3-7-20(19)32-17-10-14-35(15-11-17)21-9-8-18(16-31-21)33-24(37)22-23(26(28,29)30)34-25(38-22)36-12-4-1-5-13-36/h2-3,6-9,16-17,32H,1,4-5,10-15H2,(H,33,37)
InChIKeyZZSMESJMMYCDLA-UHFFFAOYSA-N
XLogP6.07
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.00
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 67296756) is N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCC(Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is ZZSMESJMMYCDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O2/c27-19-6-2-3-7-20(19)32-17-10-14-35(15-11-17)21-9-8-18(16-31-21)33-24(37)22-23(26(28,29)30)34-25(38-22)36-12-4-1-5-13-36/h2-3,6-9,16-17,32H,1,4-5,10-15H2,(H,33,37).
What are the key properties of N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 549.00 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-chloroanilino)piperidin-1-yl]-3-pyridinyl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 67296756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).