N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C32H33F3N4O5 — CID 69364911

IUPACN-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CNCC1C1CCC(O)C(c2ncccc2-c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C32H33F3N4O5/c33-32(34,35)21-4-1-3-20(11-21)31(42)38-16-29(41)39-25-15-36-14-24(25)18-6-8-26(40)23(12-18)30-22(5-2-10-37-30)19-7-9-27-28(13-19)44-17-43-27/h1-5,7,9-11,13,18,23-26,36,40H,6,8,12,14-17H2,(H,38,42)(H,39,41)/t18?,23?,24?,25-,26?/m0/s1
InChIKeyBUKOQXVBRVZKPC-VQZFLWFPSA-N
MW610.63 g/mol
LogP3.87
Rot. Bonds7

About N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69364911) has the molecular formula C32H33F3N4O5 and a molecular weight of 610.63 g/mol. Its IUPAC name is N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69364911
Molecular FormulaC32H33F3N4O5
Molecular Weight610.63 g/mol
Exact Mass610.24
IUPAC NameN-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CNCC1C1CCC(O)C(c2ncccc2-c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C32H33F3N4O5/c33-32(34,35)21-4-1-3-20(11-21)31(42)38-16-29(41)39-25-15-36-14-24(25)18-6-8-26(40)23(12-18)30-22(5-2-10-37-30)19-7-9-27-28(13-19)44-17-43-27/h1-5,7,9-11,13,18,23-26,36,40H,6,8,12,14-17H2,(H,38,42)(H,39,41)/t18?,23?,24?,25-,26?/m0/s1
InChIKeyBUKOQXVBRVZKPC-VQZFLWFPSA-N
XLogP3.87
TPSA121.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.63
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69364911) is N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CNCC1C1CCC(O)C(c2ncccc2-c2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BUKOQXVBRVZKPC-VQZFLWFPSA-N. The full InChI is InChI=1S/C32H33F3N4O5/c33-32(34,35)21-4-1-3-20(11-21)31(42)38-16-29(41)39-25-15-36-14-24(25)18-6-8-26(40)23(12-18)30-22(5-2-10-37-30)19-7-9-27-28(13-19)44-17-43-27/h1-5,7,9-11,13,18,23-26,36,40H,6,8,12,14-17H2,(H,38,42)(H,39,41)/t18?,23?,24?,25-,26?/m0/s1.
What are the key properties of N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 610.63 g/mol, XLogP of 3.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-4-[3-[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69364911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).