N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C32H31F3N8O2 — CID 46207539

IUPACN-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(c3nc4ccccc4[nH]3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C32H31F3N8O2/c33-32(34,35)28-27(45-31(40-28)43-14-12-22(13-15-43)21-6-2-1-3-7-21)29(44)37-23-10-11-26(36-20-23)41-16-18-42(19-17-41)30-38-24-8-4-5-9-25(24)39-30/h1-11,20,22H,12-19H2,(H,37,44)(H,38,39)
InChIKeyUTIAAPOXCIROAD-UHFFFAOYSA-N
MW616.65 g/mol
LogP5.93
Rot. Bonds6

About N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46207539) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46207539
Molecular FormulaC32H31F3N8O2
Molecular Weight616.65 g/mol
Exact Mass616.25
IUPAC NameN-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(c3nc4ccccc4[nH]3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C32H31F3N8O2/c33-32(34,35)28-27(45-31(40-28)43-14-12-22(13-15-43)21-6-2-1-3-7-21)29(44)37-23-10-11-26(36-20-23)41-16-18-42(19-17-41)30-38-24-8-4-5-9-25(24)39-30/h1-11,20,22H,12-19H2,(H,37,44)(H,38,39)
InChIKeyUTIAAPOXCIROAD-UHFFFAOYSA-N
XLogP5.93
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46207539) is N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(c3nc4ccccc4[nH]3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is UTIAAPOXCIROAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c33-32(34,35)28-27(45-31(40-28)43-14-12-22(13-15-43)21-6-2-1-3-7-21)29(44)37-23-10-11-26(36-20-23)41-16-18-42(19-17-41)30-38-24-8-4-5-9-25(24)39-30/h1-11,20,22H,12-19H2,(H,37,44)(H,38,39).
What are the key properties of N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 616.65 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46207539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).