3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide

C24H20F3N5O4 — CID 25174826

IUPAC3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CNC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2c(N)noc12
InChIInChI=1S/C24H20F3N5O4/c1-35-18-10-9-17(19-20(18)36-32-21(19)28)22(33)30-16-4-2-3-13(11-16)12-29-23(34)31-15-7-5-14(6-8-15)24(25,26)27/h2-11H,12H2,1H3,(H2,28,32)(H,30,33)(H2,29,31,34)
InChIKeyDHRBZJDEIWZWNM-UHFFFAOYSA-N
MW499.45 g/mol
LogP5.01
Rot. Bonds6

About 3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide

3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide (PubChem CID 25174826) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is 3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
PubChem CID25174826
Molecular FormulaC24H20F3N5O4
Molecular Weight499.45 g/mol
Exact Mass499.15
IUPAC Name3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CNC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2c(N)noc12
InChIInChI=1S/C24H20F3N5O4/c1-35-18-10-9-17(19-20(18)36-32-21(19)28)22(33)30-16-4-2-3-13(11-16)12-29-23(34)31-15-7-5-14(6-8-15)24(25,26)27/h2-11H,12H2,1H3,(H2,28,32)(H,30,33)(H2,29,31,34)
InChIKeyDHRBZJDEIWZWNM-UHFFFAOYSA-N
XLogP5.01
TPSA131.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 66721663
3-amino-1-methyl-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]indazole-4-carboxamide
CID 25175157
4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69162377
3-amino-N-[3-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide
CID 25175324
3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25175649
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70144762
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 3809649
5-(ethylamino)-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146622236
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 38268450
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51093356
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The IUPAC name of 3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide (CID 25174826) is 3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide.
What is the SMILES notation for 3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The canonical SMILES for 3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide is COc1ccc(C(=O)Nc2cccc(CNC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2c(N)noc12.
What is the InChIKey of 3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The InChIKey is DHRBZJDEIWZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4/c1-35-18-10-9-17(19-20(18)36-32-21(19)28)22(33)30-16-4-2-3-13(11-16)12-29-23(34)31-15-7-5-14(6-8-15)24(25,26)27/h2-11H,12H2,1H3,(H2,28,32)(H,30,33)(H2,29,31,34).
What are the key properties of 3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide has a molecular weight of 499.45 g/mol, XLogP of 5.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide is sourced from PubChem (CID 25174826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).