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

C27H31F6N5O — CID 22957289

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]acetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCN(C2=NCCCN2)CC1
InChIInChI=1S/C27H31F6N5O/c1-36(11-8-19-16-21(26(28,29)30)18-22(17-19)27(31,32)33)24(39)23(20-6-3-2-4-7-20)37-12-14-38(15-13-37)25-34-9-5-10-35-25/h2-4,6-7,16-18,23H,5,8-15H2,1H3,(H,34,35)
InChIKeyQDQYHVMFRMAFGC-UHFFFAOYSA-N
MW555.57 g/mol
LogP4.43
Rot. Bonds6

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

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]acetamide (PubChem CID 22957289) has the molecular formula C27H31F6N5O and a molecular weight of 555.57 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-yl)piperazin-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-yl)piperazin-1-yl]acetamide
PubChem CID22957289
Molecular FormulaC27H31F6N5O
Molecular Weight555.57 g/mol
Exact Mass555.24
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]acetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCN(C2=NCCCN2)CC1
InChIInChI=1S/C27H31F6N5O/c1-36(11-8-19-16-21(26(28,29)30)18-22(17-19)27(31,32)33)24(39)23(20-6-3-2-4-7-20)37-12-14-38(15-13-37)25-34-9-5-10-35-25/h2-4,6-7,16-18,23H,5,8-15H2,1H3,(H,34,35)
InChIKeyQDQYHVMFRMAFGC-UHFFFAOYSA-N
XLogP4.43
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(5R,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
CID 58169884

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-yl)piperazin-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-yl)piperazin-1-yl]acetamide (CID 22957289) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-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-yl)piperazin-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-yl)piperazin-1-yl]acetamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCN(C2=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-yl)piperazin-1-yl]acetamide?
The InChIKey is QDQYHVMFRMAFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N5O/c1-36(11-8-19-16-21(26(28,29)30)18-22(17-19)27(31,32)33)24(39)23(20-6-3-2-4-7-20)37-12-14-38(15-13-37)25-34-9-5-10-35-25/h2-4,6-7,16-18,23H,5,8-15H2,1H3,(H,34,35).
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-yl)piperazin-1-yl]acetamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]acetamide has a molecular weight of 555.57 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 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-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 22957289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).