N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide

C29H28F3N5O2 — CID 67960645

IUPACN-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)[nH]n1
InChIInChI=1S/C29H28F3N5O2/c1-28(2,3)35-27(34-26(38)21-9-13-22(14-10-21)29(30,31)32)33-25-17-24(36-37-25)20-11-15-23(16-12-20)39-18-19-7-5-4-6-8-19/h4-17H,18H2,1-3H3,(H3,33,34,35,36,37,38)
InChIKeyDVOBYGHNIPVGBL-UHFFFAOYSA-N
MW535.57 g/mol
LogP6.67
Rot. Bonds6

About N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 67960645) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID67960645
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC NameN-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)[nH]n1
InChIInChI=1S/C29H28F3N5O2/c1-28(2,3)35-27(34-26(38)21-9-13-22(14-10-21)29(30,31)32)33-25-17-24(36-37-25)20-11-15-23(16-12-20)39-18-19-7-5-4-6-8-19/h4-17H,18H2,1-3H3,(H3,33,34,35,36,37,38)
InChIKeyDVOBYGHNIPVGBL-UHFFFAOYSA-N
XLogP6.67
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
CID 123394597
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
N-[3-(phenoxymethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 91610384
N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 137092956
N-methyl-4-phenylmethoxybenzamide
CID 2996745
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
N-[2-(4-tert-butylphenyl)ethyl]-4-(4-phenylmethoxyphenyl)benzamide
CID 139904878
4-phenylmethoxy-N'-[3-(trifluoromethyl)phenyl]benzohydrazide
CID 55343538
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 140931669
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 67960645) is N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide is CC(C)(C)/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is DVOBYGHNIPVGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-28(2,3)35-27(34-26(38)21-9-13-22(14-10-21)29(30,31)32)33-25-17-24(36-37-25)20-11-15-23(16-12-20)39-18-19-7-5-4-6-8-19/h4-17H,18H2,1-3H3,(H3,33,34,35,36,37,38).
What are the key properties of N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 535.57 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 67960645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).