N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C24H28F3N5O3 — CID 57391765

IUPACN-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3cccnn3)CC2)C1
InChIInChI=1S/C24H28F3N5O3/c25-24(26,27)17-4-1-3-16(13-17)22(34)28-14-21(33)30-18-8-12-32(15-18)19-6-9-23(35,10-7-19)20-5-2-11-29-31-20/h1-5,11,13,18-19,35H,6-10,12,14-15H2,(H,28,34)(H,30,33)/t18-,19?,23?/m1/s1
InChIKeyCZBSLXMXLJXEBP-MVBMGLOESA-N
MW491.51 g/mol
LogP2.25
Rot. Bonds6

About N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 57391765) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID57391765
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC NameN-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3cccnn3)CC2)C1
InChIInChI=1S/C24H28F3N5O3/c25-24(26,27)17-4-1-3-16(13-17)22(34)28-14-21(33)30-18-8-12-32(15-18)19-6-9-23(35,10-7-19)20-5-2-11-29-31-20/h1-5,11,13,18-19,35H,6-10,12,14-15H2,(H,28,34)(H,30,33)/t18-,19?,23?/m1/s1
InChIKeyCZBSLXMXLJXEBP-MVBMGLOESA-N
XLogP2.25
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 57391765) is N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)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)(c3cccnn3)CC2)C1.
What is the InChIKey of N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CZBSLXMXLJXEBP-MVBMGLOESA-N. The full InChI is InChI=1S/C24H28F3N5O3/c25-24(26,27)17-4-1-3-16(13-17)22(34)28-14-21(33)30-18-8-12-32(15-18)19-6-9-23(35,10-7-19)20-5-2-11-29-31-20/h1-5,11,13,18-19,35H,6-10,12,14-15H2,(H,28,34)(H,30,33)/t18-,19?,23?/m1/s1.
What are the key properties of N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 491.51 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-(4-hydroxy-4-pyridazin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 57391765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).