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

C25H30F3N3O2 — CID 90731501

IUPAC2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide
SMILESO=C(CNC(O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C25H30F3N3O2/c26-25(27,28)20-8-4-7-19(13-20)24(33)29-14-23(32)30-21-15-31(16-21)22-11-9-18(10-12-22)17-5-2-1-3-6-17/h1-8,13,18,21-22,24,29,33H,9-12,14-16H2,(H,30,32)
InChIKeyBIDXKWZWYWMNMT-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.81
Rot. Bonds7

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

2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide (PubChem CID 90731501) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide
PubChem CID90731501
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide
SMILESO=C(CNC(O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C25H30F3N3O2/c26-25(27,28)20-8-4-7-19(13-20)24(33)29-14-23(32)30-21-15-31(16-21)22-11-9-18(10-12-22)17-5-2-1-3-6-17/h1-8,13,18,21-22,24,29,33H,9-12,14-16H2,(H,30,32)
InChIKeyBIDXKWZWYWMNMT-UHFFFAOYSA-N
XLogP3.81
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 91582712
N-[2-[[1-[4-(4-carbamoylphenyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91384386
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-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46927117
3-[methyl(methylsulfonyl)amino]-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide;3-methyl-N-[2-oxo-2-[[1-(4-phenylcyclohexyl)azetidin-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 90868027
[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
CID 123444138
N-[1-[[1-(4-phenylcyclohexyl)pyrrolidin-3-yl]carbamoyl]cyclopropyl]-3-(trifluoromethyl)benzamide
CID 58751611
N-[2-[[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46945255
N-[1-[4-(4-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide
CID 59541851
N-[2-[[1-[4-(3-fluorophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69364743
N-[2-[[1-[4-[methyl(3-oxobutanoyl)amino]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91513534
N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46945051

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide?
The IUPAC name of 2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide (CID 90731501) is 2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide?
The canonical SMILES for 2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide is O=C(CNC(O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of 2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide?
The InChIKey is BIDXKWZWYWMNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c26-25(27,28)20-8-4-7-19(13-20)24(33)29-14-23(32)30-21-15-31(16-21)22-11-9-18(10-12-22)17-5-2-1-3-6-17/h1-8,13,18,21-22,24,29,33H,9-12,14-16H2,(H,30,32).
What are the key properties of 2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide?
2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide has a molecular weight of 461.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-N-[1-(4-phenylcyclohexyl)azetidin-3-yl]acetamide is sourced from PubChem (CID 90731501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).