N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide

C24H24BrF3N4O2 — CID 69370189

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1ncc(Br)c1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCC1CCCN1
InChIInChI=1S/C24H24BrF3N4O2/c1-32-22(20(25)14-30-32)19-13-18(8-9-21(19)34-12-10-17-3-2-11-29-17)31-23(33)15-4-6-16(7-5-15)24(26,27)28/h4-9,13-14,17,29H,2-3,10-12H2,1H3,(H,31,33)
InChIKeyNFJBGUDKDLEPOW-UHFFFAOYSA-N
MW537.38 g/mol
LogP5.64
Rot. Bonds7

About N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 69370189) has the molecular formula C24H24BrF3N4O2 and a molecular weight of 537.38 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
PubChem CID69370189
Molecular FormulaC24H24BrF3N4O2
Molecular Weight537.38 g/mol
Exact Mass536.10
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1ncc(Br)c1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCC1CCCN1
InChIInChI=1S/C24H24BrF3N4O2/c1-32-22(20(25)14-30-32)19-13-18(8-9-21(19)34-12-10-17-3-2-11-29-17)31-23(33)15-4-6-16(7-5-15)24(26,27)28/h4-9,13-14,17,29H,2-3,10-12H2,1H3,(H,31,33)
InChIKeyNFJBGUDKDLEPOW-UHFFFAOYSA-N
XLogP5.64
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.38
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]carbamate
CID 69368505
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(5-methoxypiperidin-2-yl)ethoxy]phenyl]-3-fluorobenzamide
CID 58964254
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-4-fluorobenzamide
CID 66928354
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide
CID 66928715
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-piperidin-3-yloxyphenyl]-4-chlorobenzamide
CID 66927930
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
CID 66927784
1-(4-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-2-ylethoxy)phenyl]urea
CID 66928082
N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 66927982
3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 160777885
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methoxypiperidin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66927919
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methylbut-2-enamide
CID 58964306
2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]acetamide
CID 68850959

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide (CID 69370189) is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide is Cn1ncc(Br)c1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCC1CCCN1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is NFJBGUDKDLEPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF3N4O2/c1-32-22(20(25)14-30-32)19-13-18(8-9-21(19)34-12-10-17-3-2-11-29-17)31-23(33)15-4-6-16(7-5-15)24(26,27)28/h4-9,13-14,17,29H,2-3,10-12H2,1H3,(H,31,33).
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide?
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 537.38 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 69370189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).