N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H34F3N5O4 — CID 16666599

About N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 16666599) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 16666599
• Molecular Formula: C29H34F3N5O4
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.26
• IUPAC Name: N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)C2)C1
• InChI: InChI=1S/C29H34F3N5O4/c30-29(31,32)22-3-1-2-21(16-22)27(39)33-17-26(38)34-23-8-10-36(18-23)25-9-11-37(19-25)24-6-4-20(5-7-24)28(40)35-12-14-41-15-13-35/h1-7,16,23,25H,8-15,17-19H2,(H,33,39)(H,34,38)/t23-,25?/m1/s1
• InChIKey: CONFUGBNHLIRJQ-XQZUBTRRSA-N
• XLogP: 2.38
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 16666599) is N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)C2)C1.

What is the InChIKey of N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is CONFUGBNHLIRJQ-XQZUBTRRSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c30-29(31,32)22-3-1-2-21(16-22)27(39)33-17-26(38)34-23-8-10-36(18-23)25-9-11-37(19-25)24-6-4-20(5-7-24)28(40)35-12-14-41-15-13-35/h1-7,16,23,25H,8-15,17-19H2,(H,33,39)(H,34,38)/t23-,25?/m1/s1.

What are the key properties of N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 573.62 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16666599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).