N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C32H40F3N5O5 — CID 10371850

About N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10371850) has the molecular formula C32H40F3N5O5 and a molecular weight of 631.70 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 10371850
• Molecular Formula: C32H40F3N5O5
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.30
• IUPAC Name: N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCO[C@H]1CN(C2CCC(c3ccc(C(=O)N4CCOCC4)cn3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H40F3N5O5/c1-2-45-28-20-40(19-27(28)38-29(41)18-37-30(42)22-4-3-5-24(16-22)32(33,34)35)25-9-6-21(7-10-25)26-11-8-23(17-36-26)31(43)39-12-14-44-15-13-39/h3-5,8,11,16-17,21,25,27-28H,2,6-7,9-10,12-15,18-20H2,1H3,(H,37,42)(H,38,41)/t21?,25?,27-,28-/m0/s1
• InChIKey: YXKPNGKEAKDBIQ-WTYGKVNOSA-N
• XLogP: 3.23
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10371850) is N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCO[C@H]1CN(C2CCC(c3ccc(C(=O)N4CCOCC4)cn3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is YXKPNGKEAKDBIQ-WTYGKVNOSA-N. The full InChI is InChI=1S/C32H40F3N5O5/c1-2-45-28-20-40(19-27(28)38-29(41)18-37-30(42)22-4-3-5-24(16-22)32(33,34)35)25-9-6-21(7-10-25)26-11-8-23(17-36-26)31(43)39-12-14-44-15-13-39/h3-5,8,11,16-17,21,25,27-28H,2,6-7,9-10,12-15,18-20H2,1H3,(H,37,42)(H,38,41)/t21?,25?,27-,28-/m0/s1.

What are the key properties of N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 631.70 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3S,4S)-4-ethoxy-1-[4-[5-(morpholine-4-carbonyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10371850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).