N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C32H36F3N5O4 — CID 67005044

IUPACN-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(N2CCC(N3C[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)[C@H](OCc4ccccc4)C3)CC2)cn1
InChIInChI=1S/C32H36F3N5O4/c1-43-30-11-10-26(17-36-30)39-14-12-25(13-15-39)40-19-27(28(20-40)44-21-22-6-3-2-4-7-22)38-29(41)18-37-31(42)23-8-5-9-24(16-23)32(33,34)35/h2-11,16-17,25,27-28H,12-15,18-21H2,1H3,(H,37,42)(H,38,41)/t27-,28-/m1/s1
InChIKeyIHRMGJATMDENTH-VSGBNLITSA-N
MW611.67 g/mol
LogP3.89
Rot. Bonds10

About N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 67005044) has the molecular formula C32H36F3N5O4 and a molecular weight of 611.67 g/mol. Its IUPAC name is N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID67005044
Molecular FormulaC32H36F3N5O4
Molecular Weight611.67 g/mol
Exact Mass611.27
IUPAC NameN-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(N2CCC(N3C[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)[C@H](OCc4ccccc4)C3)CC2)cn1
InChIInChI=1S/C32H36F3N5O4/c1-43-30-11-10-26(17-36-30)39-14-12-25(13-15-39)40-19-27(28(20-40)44-21-22-6-3-2-4-7-22)38-29(41)18-37-31(42)23-8-5-9-24(16-23)32(33,34)35/h2-11,16-17,25,27-28H,12-15,18-21H2,1H3,(H,37,42)(H,38,41)/t27-,28-/m1/s1
InChIKeyIHRMGJATMDENTH-VSGBNLITSA-N
XLogP3.89
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 67005044) is N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1ccc(N2CCC(N3C[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)[C@H](OCc4ccccc4)C3)CC2)cn1.
What is the InChIKey of N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IHRMGJATMDENTH-VSGBNLITSA-N. The full InChI is InChI=1S/C32H36F3N5O4/c1-43-30-11-10-26(17-36-30)39-14-12-25(13-15-39)40-19-27(28(20-40)44-21-22-6-3-2-4-7-22)38-29(41)18-37-31(42)23-8-5-9-24(16-23)32(33,34)35/h2-11,16-17,25,27-28H,12-15,18-21H2,1H3,(H,37,42)(H,38,41)/t27-,28-/m1/s1.
What are the key properties of N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 611.67 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R,4R)-1-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-4-phenylmethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67005044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).