N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide

C30H28ClF3N6O3 — CID 58674411

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
SMILESCN1CCN(CC1)C(=O)C2=CN=C(N2)C3=NC=CC(=C3)OC4=CC=CC(=C4)CCC(=O)NC5=CC(=C(C=C5)Cl)C(F)(F)F
InChIInChI=1S/C30H28ClF3N6O3/c1-39-11-13-40(14-12-39)29(42)26-18-36-28(38-26)25-17-22(9-10-35-25)43-21-4-2-3-19(15-21)5-8-27(41)37-20-6-7-24(31)23(16-20)30(32,33)34/h2-4,6-7,9-10,15-18H,5,8,11-14H2,1H3,(H,36,38)(H,37,41)
InChIKeyOEUOGNRNAWXHRU-UHFFFAOYSA-N
MW613.00 g/mol
LogP4.40
Rot. Bonds8

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide (PubChem CID 58674411) has the molecular formula C30H28ClF3N6O3 and a molecular weight of 613.00 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide
PubChem CID58674411
Molecular FormulaC30H28ClF3N6O3
Molecular Weight613.00 g/mol
Exact Mass612.19
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
SMILESCN1CCN(CC1)C(=O)C2=CN=C(N2)C3=NC=CC(=C3)OC4=CC=CC(=C4)CCC(=O)NC5=CC(=C(C=C5)Cl)C(F)(F)F
InChIInChI=1S/C30H28ClF3N6O3/c1-39-11-13-40(14-12-39)29(42)26-18-36-28(38-26)25-17-22(9-10-35-25)43-21-4-2-3-19(15-21)5-8-27(41)37-20-6-7-24(31)23(16-20)30(32,33)34/h2-4,6-7,9-10,15-18H,5,8,11-14H2,1H3,(H,36,38)(H,37,41)
InChIKeyOEUOGNRNAWXHRU-UHFFFAOYSA-N
XLogP4.40
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity939

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.00
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide (CID 58674411) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide is CN1CCN(CC1)C(=O)C2=CN=C(N2)C3=NC=CC(=C3)OC4=CC=CC(=C4)CCC(=O)NC5=CC(=C(C=C5)Cl)C(F)(F)F.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide?
The InChIKey is OEUOGNRNAWXHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N6O3/c1-39-11-13-40(14-12-39)29(42)26-18-36-28(38-26)25-17-22(9-10-35-25)43-21-4-2-3-19(15-21)5-8-27(41)37-20-6-7-24(31)23(16-20)30(32,33)34/h2-4,6-7,9-10,15-18H,5,8,11-14H2,1H3,(H,36,38)(H,37,41).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide has a molecular weight of 613.00 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[5-(4-methylpiperazine-1-carbonyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]propanamide is sourced from PubChem (CID 58674411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).