N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide

C52H48F3N5O — CID 144774057

IUPACN-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)CN(Cc1ccccc1)c1ccc(-c2ccccc2/C(N)=N/NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1NC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C52H48F3N5O/c1-37(2)35-60(36-38-19-7-3-8-20-38)48-32-31-39(33-47(48)57-49(61)34-40-21-15-18-30-46(40)52(53,54)55)44-28-16-17-29-45(44)50(56)58-59-51(41-22-9-4-10-23-41,42-24-11-5-12-25-42)43-26-13-6-14-27-43/h3-33,37,59H,34-36H2,1-2H3,(H2,56,58)(H,57,61)
InChIKeyJMNFOACUVKSWMG-UHFFFAOYSA-N
MW815.98 g/mol
LogP11.42
Rot. Bonds15

About N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide

N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 144774057) has the molecular formula C52H48F3N5O and a molecular weight of 815.98 g/mol. Its IUPAC name is N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID144774057
Molecular FormulaC52H48F3N5O
Molecular Weight815.98 g/mol
Exact Mass815.38
IUPAC NameN-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)CN(Cc1ccccc1)c1ccc(-c2ccccc2/C(N)=N/NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1NC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C52H48F3N5O/c1-37(2)35-60(36-38-19-7-3-8-20-38)48-32-31-39(33-47(48)57-49(61)34-40-21-15-18-30-46(40)52(53,54)55)44-28-16-17-29-45(44)50(56)58-59-51(41-22-9-4-10-23-41,42-24-11-5-12-25-42)43-26-13-6-14-27-43/h3-33,37,59H,34-36H2,1-2H3,(H2,56,58)(H,57,61)
InChIKeyJMNFOACUVKSWMG-UHFFFAOYSA-N
XLogP11.42
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.98
LogP ≤ 511.42
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[2-[cyclohexyl(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 121349460
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676093
2-[2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]acetic acid
CID 91659625
2-(4-phenylphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26087747
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea
CID 123756802
1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 121469206
2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid
CID 121474570
2-[benzyl(methyl)amino]-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
CID 42919555
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea
CID 121469174
2-[[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-propan-2-ylamino]acetamide
CID 40760123
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 121469113

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide (CID 144774057) is N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide is CC(C)CN(Cc1ccccc1)c1ccc(-c2ccccc2/C(N)=N/NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1NC(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JMNFOACUVKSWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F3N5O/c1-37(2)35-60(36-38-19-7-3-8-20-38)48-32-31-39(33-47(48)57-49(61)34-40-21-15-18-30-46(40)52(53,54)55)44-28-16-17-29-45(44)50(56)58-59-51(41-22-9-4-10-23-41,42-24-11-5-12-25-42)43-26-13-6-14-27-43/h3-33,37,59H,34-36H2,1-2H3,(H2,56,58)(H,57,61).
What are the key properties of N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 815.98 g/mol, XLogP of 11.42, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 144774057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).