4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide

C27H34F3N5O4 — CID 134083415

IUPAC4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(C(=O)NC3CCCCC3)CC2)n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H34F3N5O4/c1-18-22(25(31)37)15-23(35(18)16-19-6-5-9-21(14-19)39-27(28,29)30)24(36)17-33-10-12-34(13-11-33)26(38)32-20-7-3-2-4-8-20/h5-6,9,14-15,20H,2-4,7-8,10-13,16-17H2,1H3,(H2,31,37)(H,32,38)
InChIKeyKDXHGVJJVKISRD-UHFFFAOYSA-N
MW549.59 g/mol
LogP3.68
Rot. Bonds8

About 4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide

4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 134083415) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID134083415
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC Name4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(C(=O)NC3CCCCC3)CC2)n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H34F3N5O4/c1-18-22(25(31)37)15-23(35(18)16-19-6-5-9-21(14-19)39-27(28,29)30)24(36)17-33-10-12-34(13-11-33)26(38)32-20-7-3-2-4-8-20/h5-6,9,14-15,20H,2-4,7-8,10-13,16-17H2,1H3,(H2,31,37)(H,32,38)
InChIKeyKDXHGVJJVKISRD-UHFFFAOYSA-N
XLogP3.68
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083175
2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083171
4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 134083389
2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083306
5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083318
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide
CID 134083391
4-[2-[4-carbamoyl-1-(furan-2-ylmethyl)-5-methylpyrrol-2-yl]-2-oxoethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 134083400
1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide
CID 134083273
N-cyclohexyl-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carboxamide
CID 110658659
N-cyclohexyl-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22195059
N-cyclopentyl-4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carboxamide
CID 110811015

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide (CID 134083415) is 4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide is Cc1c(C(N)=O)cc(C(=O)CN2CCN(C(=O)NC3CCCCC3)CC2)n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is KDXHGVJJVKISRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-18-22(25(31)37)15-23(35(18)16-19-6-5-9-21(14-19)39-27(28,29)30)24(36)17-33-10-12-34(13-11-33)26(38)32-20-7-3-2-4-8-20/h5-6,9,14-15,20H,2-4,7-8,10-13,16-17H2,1H3,(H2,31,37)(H,32,38).
What are the key properties of 4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 134083415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).