N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide

C27H26F7N5O — CID 42778524

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCc1nc(C)nc(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1Cc1cccc(F)c1
InChIInChI=1S/C27H26F7N5O/c1-3-23-22(12-17-5-4-6-20(28)11-17)24(36-16(2)35-23)38-7-9-39(10-8-38)25(40)37-21-14-18(26(29,30)31)13-19(15-21)27(32,33)34/h4-6,11,13-15H,3,7-10,12H2,1-2H3,(H,37,40)
InChIKeyUETZFBAGWPXZRF-UHFFFAOYSA-N
MW569.53 g/mol
LogP6.47
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 42778524) has the molecular formula C27H26F7N5O and a molecular weight of 569.53 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID42778524
Molecular FormulaC27H26F7N5O
Molecular Weight569.53 g/mol
Exact Mass569.20
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCc1nc(C)nc(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1Cc1cccc(F)c1
InChIInChI=1S/C27H26F7N5O/c1-3-23-22(12-17-5-4-6-20(28)11-17)24(36-16(2)35-23)38-7-9-39(10-8-38)25(40)37-21-14-18(26(29,30)31)13-19(15-21)27(32,33)34/h4-6,11,13-15H,3,7-10,12H2,1-2H3,(H,37,40)
InChIKeyUETZFBAGWPXZRF-UHFFFAOYSA-N
XLogP6.47
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3276012
N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42778523
4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 1030043
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384473
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 1029933
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4257801
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941
N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1030233
N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42665265
N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42802113
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029700
N-(2-ethylphenyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42664867

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide (CID 42778524) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide is CCc1nc(C)nc(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c1Cc1cccc(F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is UETZFBAGWPXZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7N5O/c1-3-23-22(12-17-5-4-6-20(28)11-17)24(36-16(2)35-23)38-7-9-39(10-8-38)25(40)37-21-14-18(26(29,30)31)13-19(15-21)27(32,33)34/h4-6,11,13-15H,3,7-10,12H2,1-2H3,(H,37,40).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 569.53 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42778524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).