N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide

C22H27F3N2O2 — CID 11690024

IUPACN-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)C1(NCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H27F3N2O2/c23-22(24,25)17-3-1-13(2-4-17)12-26-21(5-6-21)19(28)27-18-15-7-14-8-16(18)11-20(29,9-14)10-15/h1-4,14-16,18,26,29H,5-12H2,(H,27,28)
InChIKeyDKBWOPMZMIHSQG-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.38
Rot. Bonds5

About N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide

N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide (PubChem CID 11690024) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide
PubChem CID11690024
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC NameN-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)C1(NCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H27F3N2O2/c23-22(24,25)17-3-1-13(2-4-17)12-26-21(5-6-21)19(28)27-18-15-7-14-8-16(18)11-20(29,9-14)10-15/h1-4,14-16,18,26,29H,5-12H2,(H,27,28)
InChIKeyDKBWOPMZMIHSQG-UHFFFAOYSA-N
XLogP3.38
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 67303525
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CID 68903669
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CID 135389653
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CID 137473760
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CID 146603069
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CID 153516395
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CID 11677057
CID 11677057

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide (CID 11690024) is N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)C1(NCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide?
The InChIKey is DKBWOPMZMIHSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c23-22(24,25)17-3-1-13(2-4-17)12-26-21(5-6-21)19(28)27-18-15-7-14-8-16(18)11-20(29,9-14)10-15/h1-4,14-16,18,26,29H,5-12H2,(H,27,28).
What are the key properties of N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide?
N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 11690024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).