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

C33H33F4N7O3 — CID 46212530

IUPACN-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CCN1C(=O)Nc1ccccc1F
InChIInChI=1S/C33H33F4N7O3/c1-21-20-43(17-18-44(21)31(46)40-26-10-6-5-9-25(26)34)27-12-11-24(19-38-27)39-30(45)28-29(33(35,36)37)41-32(47-28)42-15-13-23(14-16-42)22-7-3-2-4-8-22/h2-12,19,21,23H,13-18,20H2,1H3,(H,39,45)(H,40,46)/t21-/m1/s1
InChIKeyYHJPOGPXOIOCDV-OAQYLSRUSA-N
MW651.67 g/mol
LogP6.61
Rot. Bonds6

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

N-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212530) has the molecular formula C33H33F4N7O3 and a molecular weight of 651.67 g/mol. Its IUPAC name is N-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46212530
Molecular FormulaC33H33F4N7O3
Molecular Weight651.67 g/mol
Exact Mass651.26
IUPAC NameN-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CCN1C(=O)Nc1ccccc1F
InChIInChI=1S/C33H33F4N7O3/c1-21-20-43(17-18-44(21)31(46)40-26-10-6-5-9-25(26)34)27-12-11-24(19-38-27)39-30(45)28-29(33(35,36)37)41-32(47-28)42-15-13-23(14-16-42)22-7-3-2-4-8-22/h2-12,19,21,23H,13-18,20H2,1H3,(H,39,45)(H,40,46)/t21-/m1/s1
InChIKeyYHJPOGPXOIOCDV-OAQYLSRUSA-N
XLogP6.61
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.67
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212530) is N-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is C[C@@H]1CN(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CCN1C(=O)Nc1ccccc1F.
What is the InChIKey of N-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is YHJPOGPXOIOCDV-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H33F4N7O3/c1-21-20-43(17-18-44(21)31(46)40-26-10-6-5-9-25(26)34)27-12-11-24(19-38-27)39-30(45)28-29(33(35,36)37)41-32(47-28)42-15-13-23(14-16-42)22-7-3-2-4-8-22/h2-12,19,21,23H,13-18,20H2,1H3,(H,39,45)(H,40,46)/t21-/m1/s1.
What are the key properties of N-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 651.67 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).