N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide

C22H22F3N5O — CID 58227869

IUPACN-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1cccc2cnccc12
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)21-28-12-16(13-29-21)19(30-9-2-1-3-10-30)14-27-20(31)18-6-4-5-15-11-26-8-7-17(15)18/h4-8,11-13,19H,1-3,9-10,14H2,(H,27,31)
InChIKeyGTGSZNGWHJZICE-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.00
Rot. Bonds5

About N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide

N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide (PubChem CID 58227869) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide
PubChem CID58227869
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC NameN-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1cccc2cnccc12
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)21-28-12-16(13-29-21)19(30-9-2-1-3-10-30)14-27-20(31)18-6-4-5-15-11-26-8-7-17(15)18/h4-8,11-13,19H,1-3,9-10,14H2,(H,27,31)
InChIKeyGTGSZNGWHJZICE-UHFFFAOYSA-N
XLogP4.00
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide
CID 58228049
3-fluoro-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]pyridine-4-carboxamide
CID 99973037
N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide
CID 131940299
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-3-chloropyridine-4-carboxamide
CID 125168048
N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
CID 159795838
2-(azepan-1-yl)-N-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
CID 148828450
N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide
CID 58228479
[2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid
CID 123919878
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide;hydrochloride
CID 52985345
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide
CID 7496456
2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide
CID 163609289
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]naphthalene-1-carboxamide
CID 26834307

Frequently Asked Questions

What is the IUPAC name of N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide?
The IUPAC name of N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide (CID 58227869) is N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide.
What is the SMILES notation for N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide?
The canonical SMILES for N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1cccc2cnccc12.
What is the InChIKey of N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide?
The InChIKey is GTGSZNGWHJZICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c23-22(24,25)21-28-12-16(13-29-21)19(30-9-2-1-3-10-30)14-27-20(31)18-6-4-5-15-11-26-8-7-17(15)18/h4-8,11-13,19H,1-3,9-10,14H2,(H,27,31).
What are the key properties of N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide?
N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide is sourced from PubChem (CID 58227869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).