N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide

C25H21F3N4O4 — CID 91410177

IUPACN-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
SMILESN#CCNC(=O)C(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)17-5-7-18(8-6-17)31-24(36)32-22(23(35)30-14-13-29)21(15-1-9-19(33)10-2-15)16-3-11-20(34)12-4-16/h1-12,21-22,33-34H,14H2,(H,30,35)(H2,31,32,36)
InChIKeyFUZKPQUUZPBTLU-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.08
Rot. Bonds7

About N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide

N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide (PubChem CID 91410177) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
PubChem CID91410177
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC NameN-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
SMILESN#CCNC(=O)C(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)17-5-7-18(8-6-17)31-24(36)32-22(23(35)30-14-13-29)21(15-1-9-19(33)10-2-15)16-3-11-20(34)12-4-16/h1-12,21-22,33-34H,14H2,(H,30,35)(H2,31,32,36)
InChIKeyFUZKPQUUZPBTLU-UHFFFAOYSA-N
XLogP4.08
TPSA134.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63297615
N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 90863717
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
(2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 58715033
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 61315744

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
The IUPAC name of N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide (CID 91410177) is N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide.
What is the SMILES notation for N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
The canonical SMILES for N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide is N#CCNC(=O)C(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
The InChIKey is FUZKPQUUZPBTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c26-25(27,28)17-5-7-18(8-6-17)31-24(36)32-22(23(35)30-14-13-29)21(15-1-9-19(33)10-2-15)16-3-11-20(34)12-4-16/h1-12,21-22,33-34H,14H2,(H,30,35)(H2,31,32,36).
What are the key properties of N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide has a molecular weight of 498.46 g/mol, XLogP of 4.08, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide is sourced from PubChem (CID 91410177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).