N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C28H29F3N6O3 — CID 156688587

IUPACN-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C28H29F3N6O3/c29-28(30,31)19-4-1-3-18(13-19)23-14-22(36-40-23)25(39)34-21-7-12-37(15-17-5-6-17)16-20(21)24(38)35-27(8-9-27)26-32-10-2-11-33-26/h1-4,10-11,13-14,17,20-21H,5-9,12,15-16H2,(H,34,39)(H,35,38)/t20-,21-/m1/s1
InChIKeyDEULYPFJMXZTAX-NHCUHLMSSA-N
MW554.57 g/mol
LogP3.79
Rot. Bonds8

About N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 156688587) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID156688587
Molecular FormulaC28H29F3N6O3
Molecular Weight554.57 g/mol
Exact Mass554.23
IUPAC NameN-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C28H29F3N6O3/c29-28(30,31)19-4-1-3-18(13-19)23-14-22(36-40-23)25(39)34-21-7-12-37(15-17-5-6-17)16-20(21)24(38)35-27(8-9-27)26-32-10-2-11-33-26/h1-4,10-11,13-14,17,20-21H,5-9,12,15-16H2,(H,34,39)(H,35,38)/t20-,21-/m1/s1
InChIKeyDEULYPFJMXZTAX-NHCUHLMSSA-N
XLogP3.79
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 156688587) is N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is O=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is DEULYPFJMXZTAX-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c29-28(30,31)19-4-1-3-18(13-19)23-14-22(36-40-23)25(39)34-21-7-12-37(15-17-5-6-17)16-20(21)24(38)35-27(8-9-27)26-32-10-2-11-33-26/h1-4,10-11,13-14,17,20-21H,5-9,12,15-16H2,(H,34,39)(H,35,38)/t20-,21-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 156688587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).