N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide

C18H27F3N2O — CID 51090941

IUPACN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27F3N2O/c19-18(20,21)11-23-2-1-12(10-23)9-22-16(24)17-6-13-3-14(7-17)5-15(4-13)8-17/h12-15H,1-11H2,(H,22,24)
InChIKeyUQKFWYSXQQRART-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.20
Rot. Bonds4

About N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide

N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 51090941) has the molecular formula C18H27F3N2O and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide
PubChem CID51090941
Molecular FormulaC18H27F3N2O
Molecular Weight344.42 g/mol
Exact Mass344.21
IUPAC NameN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27F3N2O/c19-18(20,21)11-23-2-1-12(10-23)9-22-16(24)17-6-13-3-14(7-17)5-15(4-13)8-17/h12-15H,1-11H2,(H,22,24)
InChIKeyUQKFWYSXQQRART-UHFFFAOYSA-N
XLogP3.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 50989385
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
2-(prop-2-enylamino)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 79285873
N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 42634341
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]formamide
CID 64992436
2-amino-N-[2-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]ethyl]acetamide
CID 60856801
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]adamantane-1-carboxamide
CID 16896113

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide (CID 51090941) is N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide is O=C(NCC1CCN(CC(F)(F)F)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is UQKFWYSXQQRART-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O/c19-18(20,21)11-23-2-1-12(10-23)9-22-16(24)17-6-13-3-14(7-17)5-15(4-13)8-17/h12-15H,1-11H2,(H,22,24).
What are the key properties of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 51090941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).