(3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide

C23H25F3N4O5 — CID 26741980

IUPAC(3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESNC(=O)COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1
InChIInChI=1S/C23H25F3N4O5/c24-23(25,26)15-3-1-4-16(11-15)28-22(34)30-10-2-5-19(31)18(12-30)29-21(33)14-6-8-17(9-7-14)35-13-20(27)32/h1,3-4,6-9,11,18-19,31H,2,5,10,12-13H2,(H2,27,32)(H,28,34)(H,29,33)/t18-,19-/m1/s1
InChIKeyGAAHTPHGPGRPEH-RTBURBONSA-N
MW494.47 g/mol
LogP2.36
Rot. Bonds6

About (3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide

(3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide (PubChem CID 26741980) has the molecular formula C23H25F3N4O5 and a molecular weight of 494.47 g/mol. Its IUPAC name is (3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
PubChem CID26741980
Molecular FormulaC23H25F3N4O5
Molecular Weight494.47 g/mol
Exact Mass494.18
IUPAC Name(3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESNC(=O)COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1
InChIInChI=1S/C23H25F3N4O5/c24-23(25,26)15-3-1-4-16(11-15)28-22(34)30-10-2-5-19(31)18(12-30)29-21(33)14-6-8-17(9-7-14)35-13-20(27)32/h1,3-4,6-9,11,18-19,31H,2,5,10,12-13H2,(H2,27,32)(H,28,34)(H,29,33)/t18-,19-/m1/s1
InChIKeyGAAHTPHGPGRPEH-RTBURBONSA-N
XLogP2.36
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The IUPAC name of (3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide (CID 26741980) is (3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for (3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The canonical SMILES for (3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide is NC(=O)COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1.
What is the InChIKey of (3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The InChIKey is GAAHTPHGPGRPEH-RTBURBONSA-N. The full InChI is InChI=1S/C23H25F3N4O5/c24-23(25,26)15-3-1-4-16(11-15)28-22(34)30-10-2-5-19(31)18(12-30)29-21(33)14-6-8-17(9-7-14)35-13-20(27)32/h1,3-4,6-9,11,18-19,31H,2,5,10,12-13H2,(H2,27,32)(H,28,34)(H,29,33)/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
(3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide has a molecular weight of 494.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 26741980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).