N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide

C28H33F6N5O — CID 20678505

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(NC2=NCCCN2)CC1
InChIInChI=1S/C28H33F6N5O/c1-38(13-8-19-16-21(27(29,30)31)18-22(17-19)28(32,33)34)25(40)24(20-6-3-2-4-7-20)39-14-9-23(10-15-39)37-26-35-11-5-12-36-26/h2-4,6-7,16-18,23-24H,5,8-15H2,1H3,(H2,35,36,37)
InChIKeyPDQXCROSNGWGOW-UHFFFAOYSA-N
MW569.59 g/mol
LogP4.87
Rot. Bonds7

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide (PubChem CID 20678505) has the molecular formula C28H33F6N5O and a molecular weight of 569.59 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide
PubChem CID20678505
Molecular FormulaC28H33F6N5O
Molecular Weight569.59 g/mol
Exact Mass569.26
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(NC2=NCCCN2)CC1
InChIInChI=1S/C28H33F6N5O/c1-38(13-8-19-16-21(27(29,30)31)18-22(17-19)28(32,33)34)25(40)24(20-6-3-2-4-7-20)39-14-9-23(10-15-39)37-26-35-11-5-12-36-26/h2-4,6-7,16-18,23-24H,5,8-15H2,1H3,(H2,35,36,37)
InChIKeyPDQXCROSNGWGOW-UHFFFAOYSA-N
XLogP4.87
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide
CID 10120470
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluorophenyl)-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10346048
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-phenyl-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10458152
N-[beta-(4-Piperidinopiperidino)-3-fluorophenethyl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 10460415
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
CID 11548734
2-(1-Benzyl-piperidin-4-ylamino)-1-{4-[2-(3,5-bis-trifluoromethyl-phenyl)-acetyl]-2-phenyl-piperazin-1-yl}-ethanone
CID 15887536
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 21994258
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358545
(2R,5S,7R)-N8-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide hydrochloride
CID 44251421
(2R,5S,7R)-N8-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169853
(2S,5S,7R)-N8-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169859
(2R,5S,7R)-N8-{[3,5-bis(trifluoromethyl) phenyl]methyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169865

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide (CID 20678505) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(NC2=NCCCN2)CC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide?
The InChIKey is PDQXCROSNGWGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6N5O/c1-38(13-8-19-16-21(27(29,30)31)18-22(17-19)28(32,33)34)25(40)24(20-6-3-2-4-7-20)39-14-9-23(10-15-39)37-26-35-11-5-12-36-26/h2-4,6-7,16-18,23-24H,5,8-15H2,1H3,(H2,35,36,37).
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide has a molecular weight of 569.59 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]acetamide is sourced from PubChem (CID 20678505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).