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

C24H28F3N5O3 — CID 57391768

IUPACN-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-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)(c3ccncn3)CC2)C1
InChIInChI=1S/C24H28F3N5O3/c25-24(26,27)17-3-1-2-16(12-17)22(34)29-13-21(33)31-18-7-11-32(14-18)19-4-8-23(35,9-5-19)20-6-10-28-15-30-20/h1-3,6,10,12,15,18-19,35H,4-5,7-9,11,13-14H2,(H,29,34)(H,31,33)/t18-,19?,23?/m1/s1
InChIKeyYAFRFZRHFCETGN-MVBMGLOESA-N
MW491.51 g/mol
LogP2.25
Rot. Bonds6

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

N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 57391768) 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-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID57391768
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC NameN-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-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)(c3ccncn3)CC2)C1
InChIInChI=1S/C24H28F3N5O3/c25-24(26,27)17-3-1-2-16(12-17)22(34)29-13-21(33)31-18-7-11-32(14-18)19-4-8-23(35,9-5-19)20-6-10-28-15-30-20/h1-3,6,10,12,15,18-19,35H,4-5,7-9,11,13-14H2,(H,29,34)(H,31,33)/t18-,19?,23?/m1/s1
InChIKeyYAFRFZRHFCETGN-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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Related Compounds

N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365684
N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787586
3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide
CID 66787773
N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787274
N-[2-[[(3R)-1-[4-hydroxy-4-(2-pyridin-3-yl-1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787848
N-[2-[[1-[4-hydroxy-4-(2-pyridin-3-yl-1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 58751592
N-[2-[[1-[4-hydroxy-4-(2-methoxypyrimidin-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556137
N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787793
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787544
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787224
3-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,N-dimethylbenzamide
CID 66787496

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 57391768) is N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-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)(c3ccncn3)CC2)C1.
What is the InChIKey of N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YAFRFZRHFCETGN-MVBMGLOESA-N. The full InChI is InChI=1S/C24H28F3N5O3/c25-24(26,27)17-3-1-2-16(12-17)22(34)29-13-21(33)31-18-7-11-32(14-18)19-4-8-23(35,9-5-19)20-6-10-28-15-30-20/h1-3,6,10,12,15,18-19,35H,4-5,7-9,11,13-14H2,(H,29,34)(H,31,33)/t18-,19?,23?/m1/s1.
What are the key properties of N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-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-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 57391768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).