N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide

C25H30F3N5O2 — CID 172787175

IUPACN-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide
SMILESCC1(C)/C(=N\C#N)N(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H30F3N5O2/c1-23(2)19(13-35-20-4-3-18(11-30-20)25(26,27)28)12-33(21(23)31-14-29)32-22(34)24-8-15-5-16(9-24)7-17(6-15)10-24/h3-4,11,15-17,19H,5-10,12-13H2,1-2H3,(H,32,34)/b31-21+
InChIKeyPBDSMIFMLXJEQH-NJZRLIGZSA-N
MW489.54 g/mol
LogP4.56
Rot. Bonds5

About N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide

N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide (PubChem CID 172787175) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide
PubChem CID172787175
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC NameN-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide
SMILESCC1(C)/C(=N\C#N)N(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H30F3N5O2/c1-23(2)19(13-35-20-4-3-18(11-30-20)25(26,27)28)12-33(21(23)31-14-29)32-22(34)24-8-15-5-16(9-24)7-17(6-15)10-24/h3-4,11,15-17,19H,5-10,12-13H2,1-2H3,(H,32,34)/b31-21+
InChIKeyPBDSMIFMLXJEQH-NJZRLIGZSA-N
XLogP4.56
TPSA90.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide
CID 91603302
4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide
CID 24890071
4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide
CID 87441353
2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)pyridine
CID 170977357
(5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 58171522
2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane
CID 167682262
N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide
CID 37354931
1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
CID 110031641
cis-(1R,2S)-4-[(propan-2-ylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol;dihydrochloride
CID 146119540
3-cyano-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]thiophene-2-carboxamide
CID 71969634
N-(1-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288391
N-[[(3R,4S)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 75367863

Frequently Asked Questions

What is the IUPAC name of N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide?
The IUPAC name of N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide (CID 172787175) is N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide is CC1(C)/C(=N\C#N)N(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide?
The InChIKey is PBDSMIFMLXJEQH-NJZRLIGZSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-23(2)19(13-35-20-4-3-18(11-30-20)25(26,27)28)12-33(21(23)31-14-29)32-22(34)24-8-15-5-16(9-24)7-17(6-15)10-24/h3-4,11,15-17,19H,5-10,12-13H2,1-2H3,(H,32,34)/b31-21+.
What are the key properties of N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide?
N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide is sourced from PubChem (CID 172787175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).