4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine

C27H32ClF3N6O4 — CID 69492655

IUPAC4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine
SMILESCNC.Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCN(C(=O)O)CC1
InChIInChI=1S/C25H25ClF3N5O4.C2H7N/c1-32-22(20(26)15-30-32)19-14-18(31-23(35)16-3-2-4-17(13-16)25(27,28)29)5-6-21(19)38-12-11-33-7-9-34(10-8-33)24(36)37;1-3-2/h2-6,13-15H,7-12H2,1H3,(H,31,35)(H,36,37);3H,1-2H3
InChIKeyDDWVKUYYRFWMLZ-UHFFFAOYSA-N
MW597.04 g/mol
LogP4.52
Rot. Bonds7

About 4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine

4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine (PubChem CID 69492655) has the molecular formula C27H32ClF3N6O4 and a molecular weight of 597.04 g/mol. Its IUPAC name is 4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine.

Molecular Properties

Compound Name4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine
PubChem CID69492655
Molecular FormulaC27H32ClF3N6O4
Molecular Weight597.04 g/mol
Exact Mass596.21
IUPAC Name4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine
SMILESCNC.Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCN(C(=O)O)CC1
InChIInChI=1S/C25H25ClF3N5O4.C2H7N/c1-32-22(20(26)15-30-32)19-14-18(31-23(35)16-3-2-4-17(13-16)25(27,28)29)5-6-21(19)38-12-11-33-7-9-34(10-8-33)24(36)37;1-3-2/h2-6,13-15H,7-12H2,1H3,(H,31,35)(H,36,37);3H,1-2H3
InChIKeyDDWVKUYYRFWMLZ-UHFFFAOYSA-N
XLogP4.52
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.04
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66927775
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methoxypiperidin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66927919
N-[3-(2-methylpyrazol-3-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 91385964
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 46833683
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]pyridine-3-carboxamide
CID 66927790
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
CID 67193233
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
CID 66927767
N-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928204
N-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 11670336
N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 66928026
N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24889856
N-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928410

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine?
The IUPAC name of 4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine (CID 69492655) is 4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine.
What is the SMILES notation for 4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine?
The canonical SMILES for 4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine is CNC.Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine?
The InChIKey is DDWVKUYYRFWMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O4.C2H7N/c1-32-22(20(26)15-30-32)19-14-18(31-23(35)16-3-2-4-17(13-16)25(27,28)29)5-6-21(19)38-12-11-33-7-9-34(10-8-33)24(36)37;1-3-2/h2-6,13-15H,7-12H2,1H3,(H,31,35)(H,36,37);3H,1-2H3.
What are the key properties of 4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine?
4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine has a molecular weight of 597.04 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 69492655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).