N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide

C25H31F3N4O3 — CID 91582712

IUPACN-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide
SMILESCc1ccc(O)c(C2CCC(N3CC(NC(=O)CNC(O)c4cccc(C(F)(F)F)c4)C3)CC2)n1
InChIInChI=1S/C25H31F3N4O3/c1-15-5-10-21(33)23(30-15)16-6-8-20(9-7-16)32-13-19(14-32)31-22(34)12-29-24(35)17-3-2-4-18(11-17)25(26,27)28/h2-5,10-11,16,19-20,24,29,33,35H,6-9,12-14H2,1H3,(H,31,34)
InChIKeyLCVLJEWDKANMIX-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.22
Rot. Bonds7

About N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide

N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide (PubChem CID 91582712) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide
PubChem CID91582712
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC NameN-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide
SMILESCc1ccc(O)c(C2CCC(N3CC(NC(=O)CNC(O)c4cccc(C(F)(F)F)c4)C3)CC2)n1
InChIInChI=1S/C25H31F3N4O3/c1-15-5-10-21(33)23(30-15)16-6-8-20(9-7-16)32-13-19(14-32)31-22(34)12-29-24(35)17-3-2-4-18(11-17)25(26,27)28/h2-5,10-11,16,19-20,24,29,33,35H,6-9,12-14H2,1H3,(H,31,34)
InChIKeyLCVLJEWDKANMIX-UHFFFAOYSA-N
XLogP3.22
TPSA97.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide
CID 90731501
N-[1-[4-(4-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide
CID 59541851
N-[2-[[1-[4-(4-carbamoylphenyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91384386
N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46945051
N-[2-[[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46945255
N-[2-[[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59541797
N-[2-[[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46927117
N-[2-[[1-[4-[methyl(3-oxobutanoyl)amino]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91513534
N-[2-[[(3R)-1-[4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787607
N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365684
N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91095016
N-[1-[4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769072

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide?
The IUPAC name of N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide (CID 91582712) is N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide?
The canonical SMILES for N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide is Cc1ccc(O)c(C2CCC(N3CC(NC(=O)CNC(O)c4cccc(C(F)(F)F)c4)C3)CC2)n1.
What is the InChIKey of N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide?
The InChIKey is LCVLJEWDKANMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-15-5-10-21(33)23(30-15)16-6-8-20(9-7-16)32-13-19(14-32)31-22(34)12-29-24(35)17-3-2-4-18(11-17)25(26,27)28/h2-5,10-11,16,19-20,24,29,33,35H,6-9,12-14H2,1H3,(H,31,34).
What are the key properties of N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide?
N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide has a molecular weight of 492.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide is sourced from PubChem (CID 91582712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).