N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide

C31H26F3N5O3S — CID 118494569

IUPACN-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(NC(=O)C(CCOCc3ccccc3)c3cccc(C(F)(F)F)c3)[nH]2)cc1)c1cscn1
InChIInChI=1S/C31H26F3N5O3S/c32-31(33,34)23-8-4-7-22(15-23)25(13-14-42-17-20-5-2-1-3-6-20)28(40)39-30-35-16-26(38-30)21-9-11-24(12-10-21)37-29(41)27-18-43-19-36-27/h1-12,15-16,18-19,25H,13-14,17H2,(H,37,41)(H2,35,38,39,40)
InChIKeyNOSWLVJNIXDDCJ-UHFFFAOYSA-N
MW605.64 g/mol
LogP7.13
Rot. Bonds11

About N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide

N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 118494569) has the molecular formula C31H26F3N5O3S and a molecular weight of 605.64 g/mol. Its IUPAC name is N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID118494569
Molecular FormulaC31H26F3N5O3S
Molecular Weight605.64 g/mol
Exact Mass605.17
IUPAC NameN-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(NC(=O)C(CCOCc3ccccc3)c3cccc(C(F)(F)F)c3)[nH]2)cc1)c1cscn1
InChIInChI=1S/C31H26F3N5O3S/c32-31(33,34)23-8-4-7-22(15-23)25(13-14-42-17-20-5-2-1-3-6-20)28(40)39-30-35-16-26(38-30)21-9-11-24(12-10-21)37-29(41)27-18-43-19-36-27/h1-12,15-16,18-19,25H,13-14,17H2,(H,37,41)(H2,35,38,39,40)
InChIKeyNOSWLVJNIXDDCJ-UHFFFAOYSA-N
XLogP7.13
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 57.13
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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Related Compounds

N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 74223854
N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144222
N-[4-(5-anilino-1H-pyrrol-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 90149631
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 111108640
N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222776
N-[6-[1-(3-phenylmethoxypropyl)-2-[3-(trifluoromethyl)benzoyl]imidazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 90149449
1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid
CID 90144381
N-[6-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]-1H-imidazol-5-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 90149497
N-[4-[3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90149338
N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222866
N-[4-[2-(3-chloro-2-methylphenyl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90149632
N-[5-[1-[3-(trifluoromethyl)phenyl]ethylcarbamoylamino]-2-pyridinyl]-1,3-thiazole-4-carboxamide
CID 141025170

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide (CID 118494569) is N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(-c2cnc(NC(=O)C(CCOCc3ccccc3)c3cccc(C(F)(F)F)c3)[nH]2)cc1)c1cscn1.
What is the InChIKey of N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NOSWLVJNIXDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O3S/c32-31(33,34)23-8-4-7-22(15-23)25(13-14-42-17-20-5-2-1-3-6-20)28(40)39-30-35-16-26(38-30)21-9-11-24(12-10-21)37-29(41)27-18-43-19-36-27/h1-12,15-16,18-19,25H,13-14,17H2,(H,37,41)(H2,35,38,39,40).
What are the key properties of N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide?
N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 605.64 g/mol, XLogP of 7.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118494569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).