N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide

C32H26ClF3N6O3 — CID 155806916

IUPACN-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C32H26ClF3N6O3/c1-45-28-17-21(8-9-27(28)33)29-26(20-10-12-37-13-11-20)19-42(41-29)25-7-3-6-24(18-25)40-31(44)39-15-14-38-30(43)22-4-2-5-23(16-22)32(34,35)36/h2-13,16-19H,14-15H2,1H3,(H,38,43)(H2,39,40,44)
InChIKeySIANGVUMLVWIHC-UHFFFAOYSA-N
MW635.05 g/mol
LogP6.83
Rot. Bonds9

About N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 155806916) has the molecular formula C32H26ClF3N6O3 and a molecular weight of 635.05 g/mol. Its IUPAC name is N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID155806916
Molecular FormulaC32H26ClF3N6O3
Molecular Weight635.05 g/mol
Exact Mass634.17
IUPAC NameN-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C32H26ClF3N6O3/c1-45-28-17-21(8-9-27(28)33)29-26(20-10-12-37-13-11-20)19-42(41-29)25-7-3-6-24(18-25)40-31(44)39-15-14-38-30(43)22-4-2-5-23(16-22)32(34,35)36/h2-13,16-19H,14-15H2,1H3,(H,38,43)(H2,39,40,44)
InChIKeySIANGVUMLVWIHC-UHFFFAOYSA-N
XLogP6.83
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.05
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide (CID 155806916) is N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide is COc1cc(-c2nn(-c3cccc(NC(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SIANGVUMLVWIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N6O3/c1-45-28-17-21(8-9-27(28)33)29-26(20-10-12-37-13-11-20)19-42(41-29)25-7-3-6-24(18-25)40-31(44)39-15-14-38-30(43)22-4-2-5-23(16-22)32(34,35)36/h2-13,16-19H,14-15H2,1H3,(H,38,43)(H2,39,40,44).
What are the key properties of N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 635.05 g/mol, XLogP of 6.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]carbamoylamino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155806916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).