N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide

C19H24F6N4O — CID 86967032

IUPACN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccnc(N2CCCCCC2)c1)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C19H24F6N4O/c20-18(21,22)17(19(23,24)25)6-10-29(13-17)16(30)27-12-14-5-7-26-15(11-14)28-8-3-1-2-4-9-28/h5,7,11H,1-4,6,8-10,12-13H2,(H,27,30)
InChIKeyPUJSHZCLCNPVQO-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.49
Rot. Bonds3

About N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 86967032) has the molecular formula C19H24F6N4O and a molecular weight of 438.42 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID86967032
Molecular FormulaC19H24F6N4O
Molecular Weight438.42 g/mol
Exact Mass438.19
IUPAC NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccnc(N2CCCCCC2)c1)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C19H24F6N4O/c20-18(21,22)17(19(23,24)25)6-10-29(13-17)16(30)27-12-14-5-7-26-15(11-14)28-8-3-1-2-4-9-28/h5,7,11H,1-4,6,8-10,12-13H2,(H,27,30)
InChIKeyPUJSHZCLCNPVQO-UHFFFAOYSA-N
XLogP4.49
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(azepan-1-ylmethyl)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboxamide
CID 55793525
1-[(1-hydroxycycloheptyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111426686
N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-azaspiro[5.5]undecane-3-carboxamide
CID 86882069
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
CID 86898877
4-N,4-N-dimethyl-1-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1,4-dicarboxamide
CID 87003345
4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide
CID 55589473
4-(4-methylbenzoyl)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboxamide
CID 55913038
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-hydroxycyclohexyl)urea
CID 111108523
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733011
1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 36975883
2-amino-2-phenyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]propanamide;dihydrochloride
CID 120595081

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide (CID 86967032) is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide is O=C(NCc1ccnc(N2CCCCCC2)c1)N1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is PUJSHZCLCNPVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6N4O/c20-18(21,22)17(19(23,24)25)6-10-29(13-17)16(30)27-12-14-5-7-26-15(11-14)28-8-3-1-2-4-9-28/h5,7,11H,1-4,6,8-10,12-13H2,(H,27,30).
What are the key properties of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 438.42 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 86967032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).