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

C33H42F3N5O5 — CID 67004650

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

N-[2-[[(3R,4R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 67004650) has the molecular formula C33H42F3N5O5 and a molecular weight of 645.72 g/mol. Its IUPAC name is N-[2-[[(3R,4R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R,4R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 67004650
• Molecular Formula: C33H42F3N5O5
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.31
• IUPAC Name: N-[2-[[(3R,4R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCCO[C@@H]1CN(C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C[C@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H42F3N5O5/c1-2-16-46-29-22-41(21-28(29)38-30(42)20-37-31(43)24-4-3-5-25(19-24)33(34,35)36)27-10-12-39(13-11-27)26-8-6-23(7-9-26)32(44)40-14-17-45-18-15-40/h3-9,19,27-29H,2,10-18,20-22H2,1H3,(H,37,43)(H,38,42)/t28-,29-/m1/s1
• InChIKey: JVRMEGBTEVVMNH-FQLXRVMXSA-N
• XLogP: 3.17
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[[(3R,4R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 67004650) is N-[2-[[(3R,4R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[(3R,4R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCO[C@@H]1CN(C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C[C@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is JVRMEGBTEVVMNH-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H42F3N5O5/c1-2-16-46-29-22-41(21-28(29)38-30(42)20-37-31(43)24-4-3-5-25(19-24)33(34,35)36)27-10-12-39(13-11-27)26-8-6-23(7-9-26)32(44)40-14-17-45-18-15-40/h3-9,19,27-29H,2,10-18,20-22H2,1H3,(H,37,43)(H,38,42)/t28-,29-/m1/s1.

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

N-[2-[[(3R,4R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 645.72 g/mol, XLogP of 3.17, 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-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67004650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).