3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide

C19H33F3N4O — CID 126776179

IUPAC3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)CC1)N1CCCCC(N2CCCC2)C1
InChIInChI=1S/C19H33F3N4O/c20-19(21,22)15-24-11-6-16(7-12-24)13-23-18(27)26-10-2-1-5-17(14-26)25-8-3-4-9-25/h16-17H,1-15H2,(H,23,27)
InChIKeyRXMOSGYGADJRIS-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.92
Rot. Bonds4

About 3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide

3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide (PubChem CID 126776179) has the molecular formula C19H33F3N4O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide
PubChem CID126776179
Molecular FormulaC19H33F3N4O
Molecular Weight390.49 g/mol
Exact Mass390.26
IUPAC Name3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)CC1)N1CCCCC(N2CCCC2)C1
InChIInChI=1S/C19H33F3N4O/c20-19(21,22)15-24-11-6-16(7-12-24)13-23-18(27)26-10-2-1-5-17(14-26)25-8-3-4-9-25/h16-17H,1-15H2,(H,23,27)
InChIKeyRXMOSGYGADJRIS-UHFFFAOYSA-N
XLogP2.92
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-{2-[4-(Trifluoromethyl)piperidin-1-yl]ethyl}imidazolidin-2-one
CID 56773866
(2R)-N-cyclopentyl-2-[(4-methylpiperidin-1-yl)methyl]azepane-1-carboxamide
CID 164635769
3-methyl-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 129269391
3,8-Diazabicyclo[3.2.1]octan-8-yl-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 129270141
3-propan-2-yl-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 137444381
1-(2,2,2-Trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 149999127
N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide;hydrochloride
CID 154662981
N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 154662982
N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide
CID 155032846
4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide
CID 47086954
4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 78891475
1-(Piperidin-4-ylmethyl)-3-(2,2,2-trifluoroethyl)imidazolidin-2-one
CID 84807585

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide?
The IUPAC name of 3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide (CID 126776179) is 3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide.
What is the SMILES notation for 3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide?
The canonical SMILES for 3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide is O=C(NCC1CCN(CC(F)(F)F)CC1)N1CCCCC(N2CCCC2)C1.
What is the InChIKey of 3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide?
The InChIKey is RXMOSGYGADJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3N4O/c20-19(21,22)15-24-11-6-16(7-12-24)13-23-18(27)26-10-2-1-5-17(14-26)25-8-3-4-9-25/h16-17H,1-15H2,(H,23,27).
What are the key properties of 3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide?
3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]azepane-1-carboxamide is sourced from PubChem (CID 126776179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).