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

C33H32F4N6O3 — CID 46207661

IUPACN-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H32F4N6O3/c34-26-9-5-4-8-24(26)20-28(44)42-18-16-41(17-19-42)27-11-10-25(21-38-27)39-31(45)29-30(33(35,36)37)40-32(46-29)43-14-12-23(13-15-43)22-6-2-1-3-7-22/h1-11,21,23H,12-20H2,(H,39,45)
InChIKeyRJBVFKOZEXXABH-UHFFFAOYSA-N
MW636.65 g/mol
LogP5.76
Rot. Bonds7

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

N-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46207661) has the molecular formula C33H32F4N6O3 and a molecular weight of 636.65 g/mol. Its IUPAC name is N-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46207661
Molecular FormulaC33H32F4N6O3
Molecular Weight636.65 g/mol
Exact Mass636.25
IUPAC NameN-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H32F4N6O3/c34-26-9-5-4-8-24(26)20-28(44)42-18-16-41(17-19-42)27-11-10-25(21-38-27)39-31(45)29-30(33(35,36)37)40-32(46-29)43-14-12-23(13-15-43)22-6-2-1-3-7-22/h1-11,21,23H,12-20H2,(H,39,45)
InChIKeyRJBVFKOZEXXABH-UHFFFAOYSA-N
XLogP5.76
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46207661) is N-[6-[4-[2-(2-fluorophenyl)acetyl]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-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is RJBVFKOZEXXABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N6O3/c34-26-9-5-4-8-24(26)20-28(44)42-18-16-41(17-19-42)27-11-10-25(21-38-27)39-31(45)29-30(33(35,36)37)40-32(46-29)43-14-12-23(13-15-43)22-6-2-1-3-7-22/h1-11,21,23H,12-20H2,(H,39,45).
What are the key properties of N-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 636.65 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46207661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).