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2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C33H31F4N5O3 — CID 58428554

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N[C@@H]2CCN(C(=O)c3ccccc3F)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H31F4N5O3/c34-26-9-5-4-8-25(26)31(44)42-17-14-24(20-42)39-28-11-10-21(19-38-28)18-27(43)29-30(33(35,36)37)40-32(45-29)41-15-12-23(13-16-41)22-6-2-1-3-7-22/h1-11,19,23-24H,12-18,20H2,(H,38,39)/t24-/m1/s1
InChIKeyNWWRTFHHPUBMCL-XMMPIXPASA-N
MW621.64 g/mol
LogP6.36
Rot. Bonds8

About 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428554) has the molecular formula C33H31F4N5O3 and a molecular weight of 621.64 g/mol. Its IUPAC name is 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58428554
Molecular FormulaC33H31F4N5O3
Molecular Weight621.64 g/mol
Exact Mass621.24
IUPAC Name2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N[C@@H]2CCN(C(=O)c3ccccc3F)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C33H31F4N5O3/c34-26-9-5-4-8-25(26)31(44)42-17-14-24(20-42)39-28-11-10-21(19-38-28)18-27(43)29-30(33(35,36)37)40-32(45-29)41-15-12-23(13-16-41)22-6-2-1-3-7-22/h1-11,19,23-24H,12-18,20H2,(H,38,39)/t24-/m1/s1
InChIKeyNWWRTFHHPUBMCL-XMMPIXPASA-N
XLogP6.36
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.64
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428554) is 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N[C@@H]2CCN(C(=O)c3ccccc3F)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is NWWRTFHHPUBMCL-XMMPIXPASA-N. The full InChI is InChI=1S/C33H31F4N5O3/c34-26-9-5-4-8-25(26)31(44)42-17-14-24(20-42)39-28-11-10-21(19-38-28)18-27(43)29-30(33(35,36)37)40-32(45-29)41-15-12-23(13-16-41)22-6-2-1-3-7-22/h1-11,19,23-24H,12-18,20H2,(H,38,39)/t24-/m1/s1.
What are the key properties of 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 621.64 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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