carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide

C32H31F4N3O6 — CID 68745685

IUPACcarbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide
SMILESCC(C(C(=O)Nc1cc(CC2CC2)ccc1F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F.O=C(O)O
InChIInChI=1S/C31H29F4N3O3.CH2O3/c1-19(31(33,34)35)28(29(40)36-26-16-22(11-14-25(26)32)15-20-7-8-20)23-12-9-21(10-13-23)17-38-27(39)18-41-30(37-38)24-5-3-2-4-6-24;2-1(3)4/h2-6,9-14,16,19-20,28H,7-8,15,17-18H2,1H3,(H,36,40);(H2,2,3,4)
InChIKeyBHYLDEDIBNEORP-UHFFFAOYSA-N
MW629.61 g/mol
LogP6.64
Rot. Bonds9

About carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide

carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide (PubChem CID 68745685) has the molecular formula C32H31F4N3O6 and a molecular weight of 629.61 g/mol. Its IUPAC name is carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide.

Molecular Properties

Compound Namecarbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide
PubChem CID68745685
Molecular FormulaC32H31F4N3O6
Molecular Weight629.61 g/mol
Exact Mass629.21
IUPAC Namecarbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide
SMILESCC(C(C(=O)Nc1cc(CC2CC2)ccc1F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F.O=C(O)O
InChIInChI=1S/C31H29F4N3O3.CH2O3/c1-19(31(33,34)35)28(29(40)36-26-16-22(11-14-25(26)32)15-20-7-8-20)23-12-9-21(10-13-23)17-38-27(39)18-41-30(37-38)24-5-3-2-4-6-24;2-1(3)4/h2-6,9-14,16,19-20,28H,7-8,15,17-18H2,1H3,(H,36,40);(H2,2,3,4)
InChIKeyBHYLDEDIBNEORP-UHFFFAOYSA-N
XLogP6.64
TPSA128.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.61
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide with MolForge

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Related Compounds

tert-butyl 3-[2-methyl-3-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]propanoate
CID 58136418
carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide
CID 118091026
carbonic acid;2-cyclopentyl-N-[3-(cyclopropylmethyl)-5-fluorophenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetamide
CID 66899410
2-methyl-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]cyclohexyl]propanoic acid
CID 68746840
3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 52918697
3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid
CID 58136305
3-[5-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-fluorophenyl]propanoic acid
CID 58136543
carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091031
2-methyl-2-[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]sulfanylbutanoic acid
CID 68746724
N,2-dicyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetamide
CID 68746873
(E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid
CID 66933102

Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide?
The IUPAC name of carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide (CID 68745685) is carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide.
What is the SMILES notation for carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide?
The canonical SMILES for carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide is CC(C(C(=O)Nc1cc(CC2CC2)ccc1F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F.O=C(O)O.
What is the InChIKey of carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide?
The InChIKey is BHYLDEDIBNEORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N3O3.CH2O3/c1-19(31(33,34)35)28(29(40)36-26-16-22(11-14-25(26)32)15-20-7-8-20)23-12-9-21(10-13-23)17-38-27(39)18-41-30(37-38)24-5-3-2-4-6-24;2-1(3)4/h2-6,9-14,16,19-20,28H,7-8,15,17-18H2,1H3,(H,36,40);(H2,2,3,4).
What are the key properties of carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide?
carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide has a molecular weight of 629.61 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide is sourced from PubChem (CID 68745685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).