N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H32F3N5O3 — CID 66787772

About N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787772) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787772
• Molecular Formula: C29H32F3N5O3
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.25
• IUPAC Name: N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccc(-c4cn[nH]c4)cc3)CC2)C1
• InChI: InChI=1S/C29H32F3N5O3/c30-29(31,32)23-3-1-2-20(14-23)27(39)33-17-26(38)36-24-10-13-37(18-24)25-8-11-28(40,12-9-25)22-6-4-19(5-7-22)21-15-34-35-16-21/h1-7,14-16,24-25,40H,8-13,17-18H2,(H,33,39)(H,34,35)(H,36,38)/t24-,25?,28?/m1/s1
• InChIKey: FNUTXWQFNSMLSG-YAAXVGMDSA-N
• XLogP: 3.85
• TPSA: 110.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787772) is N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccc(-c4cn[nH]c4)cc3)CC2)C1.

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

The InChIKey is FNUTXWQFNSMLSG-YAAXVGMDSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c30-29(31,32)23-3-1-2-20(14-23)27(39)33-17-26(38)36-24-10-13-37(18-24)25-8-11-28(40,12-9-25)22-6-4-19(5-7-22)21-15-34-35-16-21/h1-7,14-16,24-25,40H,8-13,17-18H2,(H,33,39)(H,34,35)(H,36,38)/t24-,25?,28?/m1/s1.

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

N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 555.60 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).