N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H31F5N4O3 — CID 46884856

IUPACN-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
InChIInChI=1S/C28H31F5N4O3/c29-21-4-5-24(30)23(15-21)27(40)37-12-7-18(8-13-37)6-10-36-11-9-22(17-36)35-25(38)16-34-26(39)19-2-1-3-20(14-19)28(31,32)33/h1-5,14-15,18,22H,6-13,16-17H2,(H,34,39)(H,35,38)/t22-/m1/s1
InChIKeyJOIKNLCNOLUIEO-JOCHJYFZSA-N
MW566.57 g/mol
LogP3.85
Rot. Bonds8

About N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46884856) has the molecular formula C28H31F5N4O3 and a molecular weight of 566.57 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46884856
Molecular FormulaC28H31F5N4O3
Molecular Weight566.57 g/mol
Exact Mass566.23
IUPAC NameN-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
InChIInChI=1S/C28H31F5N4O3/c29-21-4-5-24(30)23(15-21)27(40)37-12-7-18(8-13-37)6-10-36-11-9-22(17-36)35-25(38)16-34-26(39)19-2-1-3-20(14-19)28(31,32)33/h1-5,14-15,18,22H,6-13,16-17H2,(H,34,39)(H,35,38)/t22-/m1/s1
InChIKeyJOIKNLCNOLUIEO-JOCHJYFZSA-N
XLogP3.85
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46884856) is N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3cc(F)ccc3F)CC2)C1.
What is the InChIKey of N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JOIKNLCNOLUIEO-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31F5N4O3/c29-21-4-5-24(30)23(15-21)27(40)37-12-7-18(8-13-37)6-10-36-11-9-22(17-36)35-25(38)16-34-26(39)19-2-1-3-20(14-19)28(31,32)33/h1-5,14-15,18,22H,6-13,16-17H2,(H,34,39)(H,35,38)/t22-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 566.57 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46884856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).